Summary

IMPPAT Phytochemical identifier: IMPHY009896

Phytochemical name: Olean-12-ene-3,16-diol, 28,29-epoxy-29-methoxy-, (3beta,16alpha,20beta)-

Synonymous chemical names:
pridentigenin b

External chemical identifiers:
CID:156442

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Chemical structure information

SMILES:
COC1OC[C@]23CC[C@]1(C)C[C@@H]2C1=CC[C@H]2[C@@]([C@@]1(C[C@H]3O)C)(C)CCC1[C@]2(C)CC[C@@H](C1(C)C)O

InChI:
InChI=1S/C31H50O4/c1-26(2)21-10-13-29(5)22(28(21,4)12-11-23(26)32)9-8-19-20-16-27(3)14-15-31(20,18-35-25(27)34-7)24(33)17-30(19,29)6/h8,20-25,32-33H,9-18H2,1-7H3/t20-,21?,22-,23+,24-,25?,27-,28+,29-,30-,31-/m1/s1

InChIKey:
IYCGYNCOJVAGQX-LKMCRQILSA-N

DeepSMILES:
COCOC[C@]CC[C@]7C)C[C@@H]6C=CC[C@H][C@@][C@@]6C[C@H]%14O)))C))C)CCC[C@]6C)CC[C@@H]C6C)C))O

Functional groups:
CC=C(C)C, CO, COC(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C(CCC34CCC(COC3)CC24)C2CCC3CCCCC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C1CCC13CCC(COC1)CC23

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C1CCC13CCCC(CC1)CC23

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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

NP-Likeness score: 3.238

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Chemical structure download