Summary

IMPPAT Phytochemical identifier: IMPHY002301

Phytochemical name: Khusitoneol

Synonymous chemical names:
khusitoneol

External chemical identifiers:
CID:101417439, ZINC:ZINC000238741810

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Chemical structure information

SMILES:
CC1=C[C@H]2[C@H]([C@@H](C1)O)C(=C)CC[C@@H]2C(=O)C

InChI:
InChI=1S/C14H20O2/c1-8-6-12-11(10(3)15)5-4-9(2)14(12)13(16)7-8/h6,11-14,16H,2,4-5,7H2,1,3H3/t11-,12-,13-,14-/m1/s1

InChIKey:
VKTCMILHNZQTDC-AAVRWANBSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC2C=CCCC12

Scaffold Graph/Node level:
CC1CCCC2CCCCC12

Scaffold Graph level:
CC1CCCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Alcohols and polyols

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Oplopane sesquiterpenoids

NP-Likeness score: 2.739

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Chemical structure download