Summary

IMPPAT Phytochemical identifier: IMPHY002796

Phytochemical name: Premnenol

Synonymous chemical names:
premnenol

External chemical identifiers:
CID:101317819, ZINC:ZINC000238750783

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Chemical structure information

SMILES:
O[C@H]1CO[C@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCCC2(C)C

InChI:
InChI=1S/C20H32O2/c1-18(2)9-5-10-19(3)14-8-11-20(4)16(21)12-22-17(20)13(14)6-7-15(18)19/h6,14-17,21H,5,7-12H2,1-4H3/t14-,15-,16-,17+,19+,20+/m0/s1

InChIKey:
GONONOLUAHKEEZ-FKAIMOKRSA-N

DeepSMILES:
O[C@H]CO[C@H][C@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CCCC6C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C(CCC3CCOC23)C2CCCCC2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2CCOC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Hydroxysteroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Pimarane and Isopimarane diterpenoids

NP-Likeness score: 3.128

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Chemical structure download