Summary

IMPPAT Phytochemical identifier: IMPHY008289

Phytochemical name: Haplanthin

Synonymous chemical names:
haplanthin

External chemical identifiers:
CID:42607841, ChEBI:166611

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Chemical structure information

SMILES:
OCC1OC(Oc2ccccc2C2CC(=O)c3c(O2)cc(cc3O)OC)C(C(C1O)O)O

InChI:
InChI=1S/C22H24O10/c1-29-10-6-12(24)18-13(25)8-15(30-16(18)7-10)11-4-2-3-5-14(11)31-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,15,17,19-24,26-28H,8-9H2,1H3

InChIKey:
MSNZOIOBTIHJTL-UHFFFAOYSA-N

DeepSMILES:
OCCOCOcccccc6CCC=O)ccO6)cccc6O)))OC))))))))))))))))CCC6O))O))O

Functional groups:
CO, cC(C)=O, cO, cOC, cOC(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2OC2CCCCO2)Oc2ccccc21

Scaffold Graph/Node level:
OC1CC(C2CCCCC2OC2CCCCO2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2CC2CCCCC2)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: Flavanones

NP-Likeness score: 1.939

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Chemical structure download