Summary

IMPPAT Phytochemical identifier: IMPHY012345

Phytochemical name: Pterosin A

Synonymous chemical names:
pterosin a

External chemical identifiers:
CID:135017, ChEMBL:CHEMBL3526691, SureChEMBL:SCHEMBL13242312

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Chemical structure information

SMILES:
OCCc1c(C)cc2c(c1C)C(=O)[C@](C2)(C)CO

InChI:
InChI=1S/C15H20O3/c1-9-6-11-7-15(3,8-17)14(18)13(11)10(2)12(9)4-5-16/h6,16-17H,4-5,7-8H2,1-3H3/t15-/m0/s1

InChIKey:
BDZJLPDYMKPKGC-HNNXBMFYSA-N

DeepSMILES:
OCCccC)cccc6C))C=O)[C@]C5)C)CO

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: 1.956

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Chemical structure download