Summary

IMPPAT Phytochemical identifier: IMPHY007250

Phytochemical name: Kobusone

Synonymous chemical names:
kobusone

External chemical identifiers:
CID:6710676, ChEMBL:CHEMBL3039087, ZINC:ZINC000004175322, SureChEMBL:SCHEMBL19361159, MolPort-003-665-976

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Chemical structure information

SMILES:
O=C1CC[C@H]2O[C@@]2(CC[C@@H]2[C@@H]1CC2(C)C)C

InChI:
InChI=1S/C14H22O2/c1-13(2)8-9-10(13)6-7-14(3)12(16-14)5-4-11(9)15/h9-10,12H,4-8H2,1-3H3/t9-,10+,12+,14+/m0/s1

InChIKey:
UETZJEZFLKASPR-UZWIWUQPSA-N

DeepSMILES:
O=CCC[C@H]O[C@@]3CC[C@@H][C@@H]%10CC4C)C)))))))C

Functional groups:
CC(C)=O, C[C@H]1O[C@@]1(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2OC2CCC2CCC12

Scaffold Graph/Node level:
OC1CCC2OC2CCC2CCC12

Scaffold Graph level:
CC1CCC2CC2CCC2CCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Caryophyllane sesquiterpenoids

NP-Likeness score: 3.098

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Chemical structure download