Summary

IMPPAT Phytochemical identifier: IMPHY001284

Phytochemical name: 3beta,27-Dihydroxyurs-12-ene-28-oic acid

Synonymous chemical names:
3beta27-dihydroxy-12-ursen-28-oic acid

External chemical identifiers:
CID:44583858, ChEMBL:CHEMBL524080, ZINC:ZINC000040976192, SureChEMBL:SCHEMBL19858817

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Chemical structure information

SMILES:
OC[C@@]12CC[C@@]3([C@H](C1=CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)[C@@H](C)[C@@H](CC3)C)C(=O)O

InChI:
InChI=1S/C30H48O4/c1-18-9-14-29(25(33)34)15-16-30(17-31)20(24(29)19(18)2)7-8-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,30)6/h7,18-19,21-24,31-32H,8-17H2,1-6H3,(H,33,34)/t18-,19+,21+,22-,23+,24+,27+,28-,29+,30+/m1/s1

InChIKey:
YBQHMGFOAOJZCG-PDGODTHUSA-N

DeepSMILES:
OC[C@@]CC[C@@][C@H]C6=CC[C@H][C@@]%10C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))[C@@H]C)[C@@H]CC6))C))))C=O)O

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: Ursane and Taraxastane triterpenoids

NP-Likeness score: 3.219

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Chemical structure download