Summary

IMPPAT Phytochemical identifier: IMPHY011506

Phytochemical name: Pterosin B

Synonymous chemical names:
(r)-pterosin b, pterosin b

External chemical identifiers:
CID:115049, ChEMBL:CHEMBL1728959, ZINC:ZINC000006070277, MolPort-047-134-024

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Chemical structure information

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

InChI:
InChI=1S/C14H18O2/c1-8-6-11-7-9(2)14(16)13(11)10(3)12(8)4-5-15/h6,9,15H,4-5,7H2,1-3H3/t9-/m1/s1

InChIKey:
SJNCSXMTBXDZQA-SECBINFHSA-N

DeepSMILES:
OCCccC)cccc6C))C=O)[C@@H]C5)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: 1.912

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Chemical structure download