Summary

IMPPAT Phytochemical identifier: IMPHY008786

Phytochemical name: Flavanthrin

Synonymous chemical names:
flavanthrin

External chemical identifiers:
CID:102004681, MolPort-044-754-171

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Chemical structure information

SMILES:
COc1cc(O)c2-c3ccc(cc3CCc2c1c1c(O)cc(c2-c3c(CCc12)cc(cc3)OC)O)O

InChI:
InChI=1S/C30H26O6/c1-35-18-6-10-20-16(12-18)4-7-21-27(20)23(32)13-24(33)29(21)30-22-8-3-15-11-17(31)5-9-19(15)28(22)25(34)14-26(30)36-2/h5-6,9-14,31-34H,3-4,7-8H2,1-2H3

InChIKey:
DQWYLIVULYTBHC-UHFFFAOYSA-N

DeepSMILES:
COcccO)c-cccccc6CCc%10c%14ccO)ccc-ccCCc%106)))cccc6))OC)))))))O)))))))))))O

Functional groups:
cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCc1c-2cccc1-c1cccc2c1CCc1ccccc1-2

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCCC1C1CCCC2C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCCC1C1CCCC2C3CCCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenanthrenes and derivatives

ClassyFire Subclass: Hydrophenanthrenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenanthrenoids

NP Classifier Class: Phenanthrenes

NP-Likeness score: 1.016

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Chemical structure download