Summary

IMPPAT Phytochemical identifier: IMPHY013387

Phytochemical name: Dalpatin

Synonymous chemical names:
dalpatin

External chemical identifiers:
CID:44257252

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Chemical structure information

SMILES:
OCC1O[C@@H](Oc2cc3occ(c(=O)c3cc2OC)c2cc3OCOc3cc2OC)C([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C24H24O12/c1-30-13-5-17-16(33-9-34-17)3-10(13)12-8-32-14-6-18(15(31-2)4-11(14)20(12)26)35-24-23(29)22(28)21(27)19(7-25)36-24/h3-6,8,19,21-25,27-29H,7,9H2,1-2H3/t19?,21-,22+,23?,24-/m1/s1

InChIKey:
SSMIVTVDYTUWPJ-HSQINTTRSA-N

DeepSMILES:
OCCO[C@@H]Occcoccc=O)c6cc%10OC))))))cccOCOc5cc9OC))))))))))))))))))C[C@H][C@@H]6O))O))O

Functional groups:
CO, c1cOCO1, c=O, cOC, cO[C@@H](C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccc3c(c2)OCO3)coc2cc(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1C(C2CCC3OCOC3C2)COC2CC(OC3CCCCO3)CCC21

Scaffold Graph level:
CC1C2CCC(CC3CCCCC3)CC2CCC1C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavonoid o-glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.493

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Chemical structure download