Summary

IMPPAT Phytochemical identifier: IMPHY004923

Phytochemical name: Cryptomerin A

Synonymous chemical names:
cryptomerin a

External chemical identifiers:
CID:5316144, ChEMBL:CHEMBL4589690, ZINC:ZINC000085491587

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Chemical structure information

SMILES:
COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O)O

InChI:
InChI=1S/C31H20O10/c1-38-18-6-2-15(3-7-18)25-13-22(35)29-27(41-25)14-23(36)31(30(29)37)39-19-8-4-16(5-9-19)24-12-21(34)28-20(33)10-17(32)11-26(28)40-24/h2-14,32-33,36-37H,1H3

InChIKey:
JLHZOLWNLOEMKU-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))ccc=O)cco6)cccc6O))Occcccc6))ccc=O)cco6)cccc6O)))O))))))))))))))O

Functional groups:
c=O, cO, cOC, cOc, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccc(Oc3ccc4oc(-c5ccccc5)cc(=O)c4c3)cc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCC(OC3CCC4OC(C5CCCCC5)CC(O)C4C3)CC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCC(CC3CCC4CC(C5CCCCC5)CC(C)C4C3)CC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: O-methylated flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 0.919

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Chemical structure download