Aerucyclamide D
PubChem CID
25156432
Structure
Molecular Formula
Synonyms
- Aerucyclamide D
- (1R,4S,7R,8S,18S)-4-benzyl-7-methyl-18-(2-methylsulfanylethyl)-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-5(24),12(23),14,19(22)-tetraene-2,9,16-trione
- (1R,4S,7R,8S,18S)-4-Benzyl-7-methyl-18-(2-(methylsulphanyl)ethyl)-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo(17.2.1.1,.1,)tetracosa-2,5(24),9,12(23),14,16,19(22)-heptaene-2,9,16-triol
- (1R,4S,7R,8S,18S)-4-benzyl-7-methyl-18-(2-methylsulfanylethyl)-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo(17.2.1.15,8.112,15)tetracosa-5(24),12(23),14,19(22)-tetraene-2,9,16-trione
- (1R,4S,7R,8S,18S)-4-Benzyl-7-methyl-18-[2-(methylsulphanyl)ethyl]-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1,.1,]tetracosa-2,5(24),9,12(23),14,16,19(22)-heptaene-2,9,16-triol
Molecular Weight
586.8 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2009-02-23
- Modify:2025-01-10
Description
Aerucyclamide D is a cyclic peptide.
Aerucyclamide D has been reported in Microcystis aeruginosa with data available.
Chemical Structure Depiction
(1R,4S,7R,8S,18S)-4-benzyl-7-methyl-18-(2-methylsulfanylethyl)-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-5(24),12(23),14,19(22)-tetraene-2,9,16-trione
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C26H30N6O4S3/c1-14-21-24(35)27-11-20-28-18(12-38-20)22(33)29-16(8-9-37-2)26-31-19(13-39-26)23(34)30-17(25(32-21)36-14)10-15-6-4-3-5-7-15/h3-7,12,14,16-17,19,21H,8-11,13H2,1-2H3,(H,27,35)(H,29,33)(H,30,34)/t14-,16+,17+,19+,21+/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
MLBROOJXUZKDHY-PKPICYNOSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
C[C@@H]1[C@H]2C(=O)NCC3=NC(=CS3)C(=O)N[C@H](C4=N[C@@H](CS4)C(=O)N[C@H](C(=N2)O1)CC5=CC=CC=C5)CCSC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C26H30N6O4S3
Computed by PubChem 2.1 (PubChem release 2021.05.07)
aerucyclamide D
- Aerucyclamide D
- (1R,4S,7R,8S,18S)-4-benzyl-7-methyl-18-(2-methylsulfanylethyl)-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-5(24),12(23),14,19(22)-tetraene-2,9,16-trione
- (1R,4S,7R,8S,18S)-4-Benzyl-7-methyl-18-(2-(methylsulphanyl)ethyl)-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo(17.2.1.1,.1,)tetracosa-2,5(24),9,12(23),14,16,19(22)-heptaene-2,9,16-triol
- (1R,4S,7R,8S,18S)-4-benzyl-7-methyl-18-(2-methylsulfanylethyl)-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo(17.2.1.15,8.112,15)tetracosa-5(24),12(23),14,19(22)-tetraene-2,9,16-trione
- (1R,4S,7R,8S,18S)-4-Benzyl-7-methyl-18-[2-(methylsulphanyl)ethyl]-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1,.1,]tetracosa-2,5(24),9,12(23),14,16,19(22)-heptaene-2,9,16-triol
- CHEMBL584196
- CHEBI:202045
- DTXSID101046638
- (1R,4S,7R,8S,18S)-4-benzyl-7-methyl-18-(2-methylsulanylethyl)-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-5(24),12(23),14,19(22)-tetraene-2,9,16-trione
- 1091615-28-9
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
586.8 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
586.14906698 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
586.14906698 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
213 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
39
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
991
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
5
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 2021.05.07)
Cyclamide
S75 | CyanoMetDB | Comprehensive database of secondary metabolites from cyanobacteria | DOI:10.5281/zenodo.4551528 | DOI:10.1021/np800409z PMID:18973386
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
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
S75 | CyanoMetDB | Comprehensive database of secondary metabolites from cyanobacteria | DOI:10.5281/zenodo.4551528
- ChEBIAerucyclamide Dhttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:202045
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/Aerucyclamide Dhttps://www.wikidata.org/wiki/Q77368832LOTUS Treehttps://lotus.naturalproducts.net/
- 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.html
- EPA DSSToxAerucyclamide Dhttps://comptox.epa.gov/dashboard/DTXSID101046638CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Japan Chemical Substance Dictionary (Nikkaji)
- Natural Product Activity and Species Source (NPASS)Aerucyclamide Dhttps://bidd.group/NPASS/compound.php?compoundID=NPC24990
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/Aerucyclamide DNORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- The Natural Products AtlasLICENSEThe Natural Products Atlas is licensed under a Creative Commons Attribution 4.0 International License.https://www.npatlas.org/termsAerucyclamide Dhttps://www.npatlas.org/explore/compounds/NPA004788The Natural Products Atlas Classificationhttps://www.npatlas.org/
- Metabolomics Workbench
- SpectraBaseAERUCYCLAMIDE_Dhttps://spectrabase.com/spectrum/8KsfbrSKK3t
- WikidataAerucyclamide Dhttps://www.wikidata.org/wiki/Q77368832
- 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.htmlaerucyclamide Dhttps://www.ncbi.nlm.nih.gov/mesh/67562287
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS