Summary

IMPPAT Phytochemical identifier: IMPHY005115

Phytochemical name: Ursolic acid lactone

Synonymous chemical names:
ursolic acid lactone

External chemical identifiers:
CID:21669105, ChEMBL:CHEMBL485989, ZINC:ZINC000049872295, SureChEMBL:SCHEMBL1249916

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Chemical structure information

SMILES:
C[C@@H]1CC[C@@]23[C@@H]([C@H]1C)[C@]1(CC[C@H]4[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]4(C)CC[C@@H](C1(C)C)O)OC3=O

InChI:
InChI=1S/C30H48O3/c1-18-8-14-29-17-16-28(7)27(6)13-9-20-25(3,4)22(31)11-12-26(20,5)21(27)10-15-30(28,33-24(29)32)23(29)19(18)2/h18-23,31H,8-17H2,1-7H3/t18-,19+,20+,21-,22+,23-,26+,27-,28+,29+,30+/m1/s1

InChIKey:
JGZVNQDYYGVIBP-RUOWOPRNSA-N

DeepSMILES:
C[C@@H]CC[C@@][C@@H][C@H]6C))[C@]CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))OC5=O

Functional groups:
CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC23CCC4C5CCCCC5CCC4C2CCC12CCCCC23

Scaffold Graph/Node level:
OC1OC23CCC4C5CCCCC5CCC4C2CCC12CCCCC23

Scaffold Graph level:
CC1CC23CCC4C5CCCCC5CCC4C2CCC12CCCCC23

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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, Ursane and Taraxastane triterpenoids

NP-Likeness score: 3.154

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Chemical structure download