Summary

IMPPAT Phytochemical identifier: IMPHY016906

Phytochemical name: 3-Hydroxytirucalla-8,24-diene-21-oic acid

Synonymous chemical names:
3-alpha-hydroxytirucall-8,24-dien-oic acid

External chemical identifiers:
CID:102021630

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Chemical structure information

SMILES:
CC(=CCCC([C@H]1CC[C@@]2([C@@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CCC(C2(C)C)O)C)C(=O)O)C

InChI:
InChI=1S/C30H48O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24-25,31H,8,10-18H2,1-7H3,(H,32,33)/t20?,21-,24+,25?,28-,29+,30+/m1/s1

InChIKey:
NBSBUIQBEPROBM-DNHIPTQSSA-N

DeepSMILES:
CC=CCCC[C@H]CC[C@@][C@@]5C)CCC=C6CC[C@@H][C@]6C)CCCC6C)C))O)))))))))))))C)))))C=O)O))))))C

Functional groups:
CC(=O)O, CC(C)=C(C)C, CC=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C3=C(CCC2C1)C1CCCC1CC3

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Lanostane, Tirucallane and Euphane triterpenoids

NP-Likeness score: 3.377

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Chemical structure download