Summary

IMPPAT Phytochemical identifier: IMPHY012351

Phytochemical name: Pterosin D

Synonymous chemical names:
pterosin d

External chemical identifiers:
CID:147559, ChEMBL:CHEMBL4070473, ZINC:ZINC000006070276, SureChEMBL:SCHEMBL1740399, MolPort-035-706-501

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Chemical structure information

SMILES:
OCCc1c(C)cc2c(c1C)C(=O)C([C@@H]2O)(C)C

InChI:
InChI=1S/C15H20O3/c1-8-7-11-12(9(2)10(8)5-6-16)14(18)15(3,4)13(11)17/h7,13,16-17H,5-6H2,1-4H3/t13-/m1/s1

InChIKey:
FITSCHPIOGIYJY-CYBMUJFWSA-N

DeepSMILES:
OCCccC)cccc6C))C=O)C[C@@H]5O))C)C

Functional groups:
CO, 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: 2.107

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Chemical structure download