Summary

IMPPAT Phytochemical identifier: IMPHY001292

Phytochemical name: 3beta,13-Dihydroxyurs-11-en-28-oic acid

Synonymous chemical names:
3beta13beta-dihydroxyurs-11-en-28-oic acid

External chemical identifiers:
CID:44583862, ChEMBL:CHEMBL498254, ZINC:ZINC000049888746, SureChEMBL:SCHEMBL4908094

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Chemical structure information

SMILES:
C[C@@H]1CC[C@]2([C@@H]([C@H]1C)[C@@]1(O)C=C[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O

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

InChIKey:
APGMOSJLBDURNK-RUOWOPRNSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2C3CCCCC3CCC2C2CCC3CCCCC3C12

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: Bauerane triterpenoids, Ursane and Taraxastane triterpenoids

NP-Likeness score: 3.222

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Chemical structure download