Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010987

Phytochemical name: Pterosin A

Synonymous chemical names:
pterosin a

External chemical identifiers:
CID: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(=O)C

Link to spectral information:
MSBNK-NaToxAq-NA002161, MSBNK-NaToxAq-NA002160, MSBNK-NaToxAq-NA002159, MSBNK-NaToxAq-NA002143, MSBNK-NaToxAq-NA002142, MSBNK-NaToxAq-NA002141, MSBNK-NaToxAq-NA002140, MSBNK-NaToxAq-NA002025, MSBNK-NaToxAq-NA002026, MSBNK-NaToxAq-NA002024, MSBNK-NaToxAq-NA001914, MSBNK-NaToxAq-NA001913, MSBNK-NaToxAq-NA001912, MSBNK-NaToxAq-NA001911, MSBNK-NaToxAq-NA001793, MSBNK-NaToxAq-NA002027, MSBNK-NaToxAq-NA002162, MSBNK-NaToxAq-NA002181, MSBNK-NaToxAq-NA002182, MSBNK-NaToxAq-NA002239, MSBNK-NaToxAq-NA002238, MSBNK-NaToxAq-NA002237, MSBNK-NaToxAq-NA002236, MSBNK-NaToxAq-NA002227, MSBNK-NaToxAq-NA002226, MSBNK-NaToxAq-NA002217, MSBNK-NaToxAq-NA002216, MSBNK-NaToxAq-NA002209, MSBNK-NaToxAq-NA002208, MSBNK-NaToxAq-NA002207, MSBNK-NaToxAq-NA002197, MSBNK-NaToxAq-NA001792, MSBNK-NaToxAq-NA002184, MSBNK-NaToxAq-NA002183, MSBNK-NaToxAq-NA002180, MSBNK-NaToxAq-NA002196, MSBNK-NaToxAq-NA001791, MSBNK-NaToxAq-NA001789, MSBNK-NaToxAq-NA001161, MSBNK-NaToxAq-NA001160, MSBNK-NaToxAq-NA001159, MSBNK-NaToxAq-NA001790, MSBNK-NaToxAq-NA001157, MSBNK-NaToxAq-NA001037, MSBNK-NaToxAq-NA001036, MSBNK-NaToxAq-NA001035, MSBNK-NaToxAq-NA001034, MSBNK-NaToxAq-NA001033, MSBNK-NaToxAq-NA000906, MSBNK-NaToxAq-NA000905, MSBNK-NaToxAq-NA000904, MSBNK-NaToxAq-NA000903, MSBNK-NaToxAq-NA000902, MSBNK-NaToxAq-NA001279, MSBNK-NaToxAq-NA001280, MSBNK-NaToxAq-NA001158, MSBNK-NaToxAq-NA001282, MSBNK-NaToxAq-NA001673, MSBNK-NaToxAq-NA001281, MSBNK-NaToxAq-NA001671, MSBNK-NaToxAq-NA001670, MSBNK-NaToxAq-NA001669, MSBNK-NaToxAq-NA001538, MSBNK-NaToxAq-NA001537, MSBNK-NaToxAq-NA001536, MSBNK-NaToxAq-NA001672, MSBNK-NaToxAq-NA001534, MSBNK-NaToxAq-NA001413, MSBNK-NaToxAq-NA001412, MSBNK-NaToxAq-NA001411, MSBNK-NaToxAq-NA001410, MSBNK-NaToxAq-NA001409, MSBNK-NaToxAq-NA001283, MSBNK-NaToxAq-NA001535

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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