Summary

IMPPAT Phytochemical identifier: IMPHY002377

Phytochemical name: Isocannabispiran

Synonymous chemical names:
isocannabispiran

Chemical structure information

SMILES:
COc1cc(O)cc2c1C1(CCC(=O)CC1)CC2

InChI:
InChI=1S/C15H18O3/c1-18-13-9-12(17)8-10-2-5-15(14(10)13)6-3-11(16)4-7-15/h8-9,17H,2-7H2,1H3

InChIKey:
ZKJMXTKGSQHXEC-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6CCCC=O)CC6)))))CC5

Functional groups:
CC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2(CC1)CCc1ccccc12

Scaffold Graph/Node level:
OC1CCC2(CC1)CCC1CCCCC12

Scaffold Graph level:
CC1CCC2(CC1)CCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Indanes

ClassyFire Subclass: Indan-1-spirocyclohexanes

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: 1.548

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Chemical structure download