Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID014209

Phytochemical name: Pterosin B

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

External chemical identifiers:
CID: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(=O)C

Link to spectral information:
MSBNK-NaToxAq-NA001783, MSBNK-NaToxAq-NA001782, MSBNK-NaToxAq-NA001781, MSBNK-NaToxAq-NA001780, MSBNK-NaToxAq-NA001779, MSBNK-NaToxAq-NA001659, MSBNK-NaToxAq-NA001662, MSBNK-NaToxAq-NA001661, MSBNK-NaToxAq-NA001660, MSBNK-NaToxAq-NA001906, MSBNK-NaToxAq-NA001663, MSBNK-NaToxAq-NA001907, MSBNK-NaToxAq-NA002139, MSBNK-NaToxAq-NA001909, MSBNK-NaToxAq-NA001910, MSBNK-NaToxAq-NA002019, MSBNK-NaToxAq-NA002020, MSBNK-NaToxAq-NA002021, MSBNK-NaToxAq-NA002022, MSBNK-NaToxAq-NA002023, MSBNK-NaToxAq-NA002135, MSBNK-NaToxAq-NA002136, MSBNK-NaToxAq-NA002137, MSBNK-NaToxAq-NA002138, MSBNK-NaToxAq-NA001528, MSBNK-NaToxAq-NA001908, MSBNK-NaToxAq-NA001527, MSBNK-NaToxAq-NA001399, MSBNK-NaToxAq-NA001525, MSBNK-NaToxAq-NA000892, MSBNK-NaToxAq-NA000893, MSBNK-NaToxAq-NA000894, MSBNK-NaToxAq-NA000895, MSBNK-NaToxAq-NA000896, MSBNK-NaToxAq-NA001023, MSBNK-NaToxAq-NA001024, MSBNK-NaToxAq-NA001526, MSBNK-NaToxAq-NA001026, MSBNK-NaToxAq-NA001027, MSBNK-NaToxAq-NA001147, MSBNK-NaToxAq-NA001148, MSBNK-NaToxAq-NA001149, MSBNK-NaToxAq-NA001025, MSBNK-NaToxAq-NA001151, MSBNK-NaToxAq-NA001150, MSBNK-NaToxAq-NA001403, MSBNK-NaToxAq-NA001402, MSBNK-NaToxAq-NA001401, MSBNK-NaToxAq-NA001400, MSBNK-NaToxAq-NA001524, MSBNK-NaToxAq-NA001273, MSBNK-NaToxAq-NA001272, MSBNK-NaToxAq-NA001271, MSBNK-NaToxAq-NA001270, MSBNK-NaToxAq-NA001269

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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