Summary

IMPPAT Phytochemical identifier: IMPHY010740

Phytochemical name: Pristimeronol

Synonymous chemical names:
pristimeronol

Chemical structure information

SMILES:
OC[C@]12C(=O)C[C@@]3([C@@H]([C@@]2(C)CC[C@@]2([C@H]1CC(C)(C)CC2)C)CC[C@]1([C@H]3CCC(=O)[C@@H]1C)C)C

InChI:
InChI=1S/C30H48O3/c1-19-20(32)8-9-21-27(19,5)11-10-22-28(21,6)17-24(33)30(18-31)23-16-25(2,3)12-13-26(23,4)14-15-29(22,30)7/h19,21-23,31H,8-18H2,1-7H3/t19-,21+,22-,23+,26+,27+,28-,29+,30+/m0/s1

InChIKey:
DDNIUMXDORXCSF-FZBZDSEXSA-N

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

Functional groups:
CC(C)=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C2CC(=O)C2C4CCCCC4CCC32)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CC(O)C2C4CCCCC4CCC32)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CC(C)C2C4CCCCC4CCC32)C1

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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: Friedelane triterpenoids

NP-Likeness score: 2.754

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Chemical structure download