Summary

IMPPAT Phytochemical identifier: IMPHY008796

Phytochemical name: Pulchellon

Synonymous chemical names:
pulchellon

External chemical identifiers:
CID:101286249, ZINC:ZINC000238735886

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Chemical structure information

SMILES:
C[C@@H]1CC(=O)[C@@H]2[C@@]3([C@H]1[C@](C)(C2)[C@@H](C3)O)O

InChI:
InChI=1S/C12H18O3/c1-6-3-8(13)7-4-11(2)9(14)5-12(7,15)10(6)11/h6-7,9-10,14-15H,3-5H2,1-2H3/t6-,7-,9-,10?,11-,12+/m1/s1

InChIKey:
JNPHSTNWTXPSFQ-HHYMBRLLSA-N

DeepSMILES:
C[C@@H]CC=O)[C@@H][C@@][C@H]6[C@]C)C5)[C@@H]C5)O))))O

Functional groups:
CC(C)=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C3CCC2C1C3

Scaffold Graph/Node level:
OC1CCC2C3CCC2C1C3

Scaffold Graph level:
CC1CCC2C3CCC2C1C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Eremophilane sesquiterpenoids

NP-Likeness score: 2.59

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Chemical structure download