Summary

IMPPAT Phytochemical identifier: IMPHY007420

Phytochemical name: Cannabispiradienone

Synonymous chemical names:
cannabispiradienone

External chemical identifiers:
CID:90475437, ZINC:ZINC000013383042

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1)CCC12C=CC(=O)C=C1

InChI:
InChI=1S/C15H14O3/c1-18-12-8-10-2-5-15(14(10)13(17)9-12)6-3-11(16)4-7-15/h3-4,6-9,17H,2,5H2,1H3

InChIKey:
LYSXDJPKAGMDNO-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6)CCC5C=CC=O)C=C6

Functional groups:
O=C1C=CCC=C1, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2(C=C1)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

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 1.57

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Chemical structure download