Summary

IMPPAT Phytochemical identifier: IMPHY008775

Phytochemical name: Pridentigenin E

Synonymous chemical names:
pridentigenin e

External chemical identifiers:
CID:10073617, ZINC:ZINC000135942835

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Chemical structure information

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

InChI:
InChI=1S/C30H50O4/c1-25(2)21-9-12-28(5)22(27(21,4)11-10-23(25)33)8-7-19-20-15-26(3,17-31)13-14-30(20,18-32)24(34)16-29(19,28)6/h7,20-24,31-34H,8-18H2,1-6H3/t20-,21-,22+,23-,24+,26-,27-,28+,29+,30+/m0/s1

InChIKey:
MCZHPIHVRHTCIM-TVFWEJSYSA-N

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

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: Oleanane triterpenoids

NP-Likeness score: 3.319

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Chemical structure download