Summary

IMPPAT Phytochemical identifier: IMPHY011494

Phytochemical name: Dammarenolic acid

Synonymous chemical names:
dammarenolic acid, dammarenolic-acid

External chemical identifiers:
CID:22215841, ChEMBL:CHEMBL517674, ZINC:ZINC000040410807

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Chemical structure information

SMILES:
OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]1[C@](CCC=C(C)C)(O)C)C)C(=C)C

InChI:
InChI=1S/C30H50O3/c1-20(2)10-9-16-30(8,33)24-14-18-28(6)23(24)11-12-25-27(5,17-15-26(31)32)22(21(3)4)13-19-29(25,28)7/h10,22-25,33H,3,9,11-19H2,1-2,4-8H3,(H,31,32)/t22-,23+,24-,25+,27-,28+,29+,30-/m0/s1

InChIKey:
SITSHJMXTJRDSK-HPNZNPLMSA-N

DeepSMILES:
OC=O)CC[C@@]C)[C@@H]CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@H]5[C@]CCC=CC)C)))))O)C))))))))))C))))C=C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1CCCC12

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CCCC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesterterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Dammarane and Protostane triterpenoids

NP-Likeness score: 2.914

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Chemical structure download