Summary

IMPPAT Phytochemical identifier: IMPHY014327

Phytochemical name: (4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one

Synonymous chemical names:
28-hydroxy-beta-amyrone, 28-hydroxy-β-amyrone

External chemical identifiers:
CID:15127783, ChEMBL:CHEMBL1631831, ZINC:ZINC000038907890

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Chemical structure information

SMILES:
OC[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CCC(=O)C3(C)C)[C@@H]2CC(CC1)(C)C)C

InChI:
InChI=1S/C30H48O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-23,31H,9-19H2,1-7H3/t21-,22-,23+,27-,28+,29+,30+/m0/s1

InChIKey:
LCZGVWKWRGLAFX-CHMVMOPFSA-N

DeepSMILES:
OC[C@@]CC[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CCC=O)C6C)C)))))))))))))[C@@H]6CCCC%10))C)C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

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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: Oleanane triterpenoids

NP-Likeness score: 3.359

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Chemical structure download