Summary

IMPPAT Phytochemical identifier: IMPHY009417

Phytochemical name: Sudachitin

Synonymous chemical names:
sudachitin

External chemical identifiers:
CID:12443122, ChEMBL:CHEMBL479233, ChEBI:175611, ZINC:ZINC000014821367, SureChEMBL:SCHEMBL6361479

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Chemical structure information

SMILES:
COc1cc(ccc1O)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)O

InChI:
InChI=1S/C18H16O8/c1-23-12-6-8(4-5-9(12)19)11-7-10(20)13-14(21)17(24-2)15(22)18(25-3)16(13)26-11/h4-7,19,21-22H,1-3H3

InChIKey:
XRHHDQSPFPQKMS-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))))ccc=O)cco6)cOC))ccc6O))OC)))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)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: 1.411

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Chemical structure download