Summary

IMPPAT Phytochemical identifier: IMPHY005748

Phytochemical name: Acutangulic acid

Synonymous chemical names:
acutangulic acid

External chemical identifiers:
CID:21594185, SureChEMBL:SCHEMBL5795815

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Chemical structure information

SMILES:
O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@]2(O)CC(C)(C)CC1)C(=O)O)C

InChI:
InChI=1S/C30H48O5/c1-24(2)12-14-29(23(33)34)15-13-28(7)21(30(29,35)17-24)9-8-20-26(5)16-18(31)22(32)25(3,4)19(26)10-11-27(20,28)6/h9,18-20,22,31-32,35H,8,10-17H2,1-7H3,(H,33,34)/t18-,19+,20-,22+,26+,27-,28-,29-,30-/m1/s1

InChIKey:
XCALJCXXEUHHKS-LDXZOFFSSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1

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: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 2.776

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Chemical structure download