Summary

IMPPAT Phytochemical identifier: IMPHY013464

Phytochemical name: Sebiferenic acid

Synonymous chemical names:
sebiferenic acid

External chemical identifiers:
CID:44575645, ChEMBL:CHEMBL469925, ChEBI:175719, ZINC:ZINC000031998513, MolPort-035-706-407

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Chemical structure information

SMILES:
O[C@@H]1C[C@]2(C)[C@H]3CC[C@@]4(C(=CC[C@@]5([C@H]4CC(C)(C)CC5)C(=O)O)[C@]3(C)CC[C@H]2C([C@H]1O)(C)C)C

InChI:
InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)13-10-20-27(5)11-8-19-26(3,4)23(32)18(31)16-29(19,7)21(27)9-12-28(20,6)22(30)17-25/h10,18-19,21-23,31-32H,8-9,11-17H2,1-7H3,(H,33,34)/t18-,19+,21+,22+,23+,27+,28-,29+,30-/m1/s1

InChIKey:
JMJVYEINATYJHM-KLXPJGLFSA-N

DeepSMILES:
O[C@@H]C[C@]C)[C@H]CC[C@@]C=CC[C@@][C@H]6CCC)C)CC6)))))C=O)O)))))[C@]6C)CC[C@H]%10C[C@H]%14O))C)C)))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C(CCC3C2CCC2CCCCC23)C2CCCCC2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

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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: Taraxerane triterpenoids

NP-Likeness score: 2.974

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Chemical structure download