Dehydrotumulosic acid
PubChem CID
15225964
Structure
Molecular Formula
Synonyms
- Dehydrotumulosic acid
- 6754-16-1
- CHEMBL517584
- (2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
- MFCD29918447
Molecular Weight
484.7 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2007-02-09
- Modify:2024-12-28
Description
Dehydrotumulosic acid has been reported in Trametes, Phellodendron amurense, and Wolfiporia cocos with data available.
Chemical Structure Depiction
(2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C31H48O4/c1-18(2)19(3)9-10-20(27(34)35)26-23(32)17-31(8)22-11-12-24-28(4,5)25(33)14-15-29(24,6)21(22)13-16-30(26,31)7/h11,13,18,20,23-26,32-33H,3,9-10,12,14-17H2,1-2,4-8H3,(H,34,35)/t20-,23-,24+,25+,26+,29-,30-,31+/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
LADJWZMBZBVBSB-YEXRKOARSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C(=O)O
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C31H48O4
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- dehydrotumulosic acid
- dehydrotumulosic acid, (3alpha,16alpha)-isomer
- Dehydrotumulosic acid
- 6754-16-1
- CHEMBL517584
- (2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
- MFCD29918447
- Dehydrotumulosic acid (Standard)
- SCHEMBL12710526
- HY-N2499R
- HY-N2499
- BDBM50292364
- AKOS027326669
- DA-62751
- MS-29012
- CS-0022770
- (2R)-2-[(1R,2R,3aR,5aR,7S,9aS,11aR)-2,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,5H,5aH,7H,8H,9H,11H-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid
- (2r)-2-[(3s,5r,10s,13r,14r,16r,17r)-3,16-dihydroxy-4,4,10,13,14-pentamethyl2,3,5,6,12,15,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl]-5-isopropyl-hex-5-enoic acid
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
484.7 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
6.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
484.35526001 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
484.35526001 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
77.8Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
35
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
957
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
8
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)
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
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=LADJWZMBZBVBSB-YEXRKOARSA-N
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- 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
- Japan Chemical Substance Dictionary (Nikkaji)
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/Dehydrotumulosic acidhttps://www.wikidata.org/wiki/Q105148585LOTUS Treehttps://lotus.naturalproducts.net/
- Natural Product Activity and Species Source (NPASS)Dehydrotumulosic Acidhttps://bidd.group/NPASS/compound.php?compoundID=NPC45324
- Metabolomics WorkbenchDehydrotumulosic acidhttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=99783
- SpectraBaseDEHYDROTUMULOSIC-ACIDhttps://spectrabase.com/spectrum/Guo8pIPYNUq
- Springer Nature
- Wikidata(2R)-2-[(1R,2R,3aR,5aR,7S,9aS,11aR)-2,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,5H,5aH,7H,8H,9H,11H-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acidhttps://www.wikidata.org/wiki/Q105148585
- 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.htmldehydrotumulosic acidhttps://www.ncbi.nlm.nih.gov/mesh/67102488
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 402951674https://pubchem.ncbi.nlm.nih.gov/substance/402951674
CONTENTS