Summary

IMPPAT Phytochemical identifier: IMPHY001513

Phytochemical name: Fragilin

Synonymous chemical names:
fragilin

External chemical identifiers:
CID:15559331, ChEBI:144155, FDASRS:5FI0O7S06V

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Chemical structure information

SMILES:
COc1cc2C(=O)c3cc(C)cc(c3C(=O)c2c(c1Cl)O)O

InChI:
InChI=1S/C16H11ClO5/c1-6-3-7-11(9(18)4-6)15(20)12-8(14(7)19)5-10(22-2)13(17)16(12)21/h3-5,18,21H,1-2H3

InChIKey:
RTBAOFRCWWQFHB-UHFFFAOYSA-N

DeepSMILES:
COcccC=O)cccC)ccc6C=O)c%10cc%14Cl))O)))))O

Functional groups:
cC(c)=O, cCl, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2C(=O)c2ccccc21

Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2CCCCC12

Scaffold Graph level:
CC1C2CCCCC2C(C)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Anthracenes

ClassyFire Subclass: Anthraquinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones

NP-Likeness score: 1.225

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Chemical structure download