Summary

IMPPAT Phytochemical identifier: IMPHY008990

Phytochemical name: Pterosin I

Synonymous chemical names:
pterosin i

External chemical identifiers:
CID:161891, SureChEMBL:SCHEMBL13242318

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Chemical structure information

SMILES:
COCCc1c(C)cc2c(c1C)C(=O)C(C2)(C)C

InChI:
InChI=1S/C16H22O2/c1-10-8-12-9-16(3,4)15(17)14(12)11(2)13(10)6-7-18-5/h8H,6-7,9H2,1-5H3

InChIKey:
OJOSRHYPGDXYOR-UHFFFAOYSA-N

DeepSMILES:
COCCccC)cccc6C))C=O)CC5)C)C

Functional groups:
COC, cC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCc2ccccc21

Scaffold Graph/Node level:
OC1CCC2CCCCC12

Scaffold Graph level:
CC1CCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Indanes

ClassyFire Subclass: Indanones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Illudalane sesquiterpenoids

NP-Likeness score: 1.385

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Chemical structure download