Summary

IMPPAT Phytochemical identifier: IMPHY009675

Phytochemical name: Pterosin B benzoate

Synonymous chemical names:
benzoylpterosins

External chemical identifiers:
CID:135032

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Chemical structure information

SMILES:
O=C(c1ccccc1)OCCc1c(C)cc2c(c1C)C(=O)C(C2)C

InChI:
InChI=1S/C21H22O3/c1-13-11-17-12-14(2)20(22)19(17)15(3)18(13)9-10-24-21(23)16-7-5-4-6-8-16/h4-8,11,14H,9-10,12H2,1-3H3

InChIKey:
CSWMHQNMZCCFDG-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6))))))OCCccC)cccc6C))C=O)CC5)C

Functional groups:
cC(=O)OC, cC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCCc1ccc2c(c1)C(=O)CC2)c1ccccc1

Scaffold Graph/Node level:
OC1CCC2CCC(CCOC(O)C3CCCCC3)CC12

Scaffold Graph level:
CC(CCCC1CCC2CCC(C)C2C1)C1CCCCC1

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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-Likeness score: 0.971

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Chemical structure download