Clorobiocin
PubChem CID
54706138
Structure
Molecular Formula
Synonyms
- Clorobiocin
- Chlorobiocin
- 39868-96-7
- Antibiotic RP 18,631
- NSC 227186
Molecular Weight
697.1 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2011-12-26
- Modify:2025-01-25
Description
Clorobiocin has been reported in Streptomyces with data available.
Chemical Structure Depiction
[(3R,4S,5R,6S)-6-[8-chloro-4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C35H37ClN2O11/c1-16(2)7-9-18-15-19(10-13-22(18)39)31(42)38-25-26(40)20-11-14-23(24(36)28(20)47-33(25)44)46-34-27(41)29(30(45-6)35(4,5)49-34)48-32(43)21-12-8-17(3)37-21/h7-8,10-15,27,29-30,34,37,39-41H,9H2,1-6H3,(H,38,42)/t27-,29+,30-,34-/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
FJAQNRBDVKIIKK-LFLQOBSNSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC1=CC=C(N1)C(=O)O[C@H]2[C@H]([C@@H](OC([C@@H]2OC)(C)C)OC3=C(C4=C(C=C3)C(=C(C(=O)O4)NC(=O)C5=CC(=C(C=C5)O)CC=C(C)C)O)Cl)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C35H37ClN2O11
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- chlorobiocin
- clorobiocin
- RP 18,631
- Clorobiocin
- Chlorobiocin
- 39868-96-7
- Antibiotic RP 18,631
- NSC 227186
- 18631 RP
- RP 18,631
- RP 18631
- CHEMBL303984
- [(3R,4S,5R,6S)-6-[8-chloro-4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
- 18 631 R.P.
- [(3R,4S,5R,6S)-6-[8-chloro-4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxo-chromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyl-tetrahydropyran-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
- 1H-Pyrrole-2-carboxylic acid, 5-methyl-, 3'-ester with N-(8-chloro-7-((6-deoxy-5-C-methyl-4-O-methyl-alpha-L-lyxo-hexopyranosyl)oxy)-4-hydroxy-2-oxo-2H-1-benzopyran-3-yl)-4-hydroxy-3-(3-methyl-2-butenyl)benzamide
- 1kzn
- ((3R,4S,5R,6S)-6-(8-chloro-4-hydroxy-3-((4-hydroxy-3-(3-methylbut-2-enyl)benzoyl)amino)-2-oxo-chromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyl-tetrahydropyran-4-yl) 5-methyl-1H-pyrrole-2-carboxylate
- ((3R,4S,5R,6S)-6-(8-chloro-4-hydroxy-3-((4-hydroxy-3-(3-methylbut-2-enyl)benzoyl)amino)-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl) 5-methyl-1H-pyrrole-2-carboxylate
- 6-((8-chloro-4-hydroxy-3-(4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido)-2-oxo-2H-chromen-7-yl)oxy)-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl 5-methyl-1H-pyrrole-2-carboxylic acid
- 6-({8-chloro-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-2-oxo-2H-chromen-7-yl}oxy)-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl 5-methyl-1H-pyrrole-2-carboxylic acid
- SCHEMBL315426
- SCHEMBL6937051
- GTPL12127
- DTXSID401028112
- BDBM50330317
- AKOS040746715
- DB03966
- DA-51975
- HY-123515
- CS-0082871
- NS00069826
- 5-Methyl-1H-pyrrole-2-carboxylic acid (3R,4S,5R,6S)-6-[8-chloro-4-hydroxy-3-({1-[4-hydroxy-3-(3-methyl-but-2-enyl)-phenyl]-methanoyl}-amino)-2-oxo-2H-1-benzopyran-7-yloxy]-5-hydroxy-3-methoxy-2,2-dimethyl-tetrahydro-pyran-4-yl ester
- 5-Methyl-1H-pyrrole-2-carboxylic acid (3R,4S,5R,6S)-6-{8-chloro-4-hydroxy-3-[4-hydroxy-3-(3-methyl-but-2-enyl)-benzoylamino]-2-oxo-2H-chromen-7-yloxy}-5-hydroxy-3-methoxy-2,2-dimethyl-tetrahydro-pyran-4-yl ester
- 5-Methyl-1H-pyrrole-2-carboxylic acid (3R,4S,5R,6S)-6-{8-chloro-4-hydroxy-3-[4-hydroxy-3-(4-methyl-pent-3-enyl)-benzoylamino]-2-oxo-2H-chromen-7-yloxy}-5-hydroxy-3-methoxy-2,2-dimethyl-tetrahydro-pyran-4-yl ester
- N-[8-chloro-7-({6-deoxy-5-methyl-4-O-methyl-3-O-[(5-methyl-1H-pyrrol-2-yl)carbonyl]-beta-D-gulopyranosyl}oxy)-4-hydroxy-2-oxo-2H-chromen-3-yl]-4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamide
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
697.1 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
5.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
11
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
696.2085877 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
696.2085877 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
186 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
49
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1300
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
4
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Pharmaceuticals -> Listed in ZINC15
S55 | ZINC15PHARMA | Pharmaceuticals from ZINC15 | DOI:10.5281/zenodo.3247749
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=NOLDNICYUPLDOY-LFLQOBSNSA-N
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- DrugBankLICENSECreative Common's Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/legalcode)https://www.drugbank.ca/legal/terms_of_useClorobiocinhttps://www.drugbank.ca/drugs/DB03966
- EPA DSSToxCompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/Clorobiocinhttps://www.wikidata.org/wiki/Q104995959LOTUS Treehttps://lotus.naturalproducts.net/
- Therapeutic Target Database (TTD)
- KEGGLICENSEAcademic users may freely use the KEGG website. Non-academic use of KEGG generally requires a commercial licensehttps://www.kegg.jp/kegg/legal.html
- The Natural Products AtlasLICENSEThe Natural Products Atlas is licensed under a Creative Commons Attribution 4.0 International License.https://www.npatlas.org/termsThe Natural Products Atlas Classificationhttps://www.npatlas.org/
- Metabolomics Workbench
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/ChlorobiocinNORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- Protein Data Bank in Europe (PDBe)
- RCSB Protein Data Bank (RCSB PDB)LICENSEData files contained in the PDB archive (ftp://ftp.wwpdb.org) are free of all copyright restrictions and made fully and freely available for both non-commercial and commercial use. Users of the data should attribute the original authors of that structural data.https://www.rcsb.org/pages/policies
- Wikidataantibiotic RP 18,631https://www.wikidata.org/wiki/Q104995959
- WikipediaClorobiocinhttps://en.wikipedia.org/wiki/Clorobiocin
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.htmlclorobiocinhttps://www.ncbi.nlm.nih.gov/mesh/67006260
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 446641386https://pubchem.ncbi.nlm.nih.gov/substance/446641386
- NCBI
CONTENTS