Summary

IMPPAT Phytochemical identifier: IMPHY007428

Phytochemical name: Uvaol

Synonymous chemical names:
urs-12-ene-3beta,28-diol, uvaol

External chemical identifiers:
CID:92802, ChEMBL:CHEMBL399873, ChEBI:67894, ZINC:ZINC000003978797, FDASRS:W599R31ROT, SureChEMBL:SCHEMBL337913, MolPort-003-959-866

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Chemical structure information

SMILES:
OC[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)C

InChI:
InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30-/m1/s1

InChIKey:
XUARCIYIVXVTAE-ZAPOICBTSA-N

DeepSMILES:
OC[C@]CC[C@H][C@@H][C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C))C

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: 3.281

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Chemical structure download