Summary

IMPPAT Phytochemical identifier: IMPHY005732

Phytochemical name: 28-Norurs-12-ene-3beta,17beta-diol

Synonymous chemical names:
28-nor-urs-12-ene-3beta17beta-diol

External chemical identifiers:
CID:21580512, ChEMBL:CHEMBL497269, ZINC:ZINC000040973560

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Chemical structure information

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

InChI:
InChI=1S/C29H48O2/c1-18-10-15-29(31)17-16-27(6)20(24(29)19(18)2)8-9-22-26(5)13-12-23(30)25(3,4)21(26)11-14-28(22,27)7/h8,18-19,21-24,30-31H,9-17H2,1-7H3/t18-,19+,21+,22-,23+,24+,26+,27-,28-,29+/m1/s1

InChIKey:
OHURLQYFJBUGGV-SQPCZADNSA-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))))))))))))))O

Functional groups:
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: 3.205

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Chemical structure download