Summary

IMPPAT Phytochemical identifier: IMPHY006274

Phytochemical name: Dactylin

Synonymous chemical names:
dactylin

External chemical identifiers:
CID:5901757

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Chemical structure information

SMILES:
OCC1OC(Oc2ccc(cc2OC)c2oc3cc(O)cc(c3c(=O)c2OC2OC(CO)C(C(C2O)O)O)O)C(C(C1O)O)O

InChI:
InChI=1S/C28H32O17/c1-40-13-4-9(2-3-12(13)42-27-23(38)21(36)18(33)15(7-29)43-27)25-26(20(35)17-11(32)5-10(31)6-14(17)41-25)45-28-24(39)22(37)19(34)16(8-30)44-28/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3

InChIKey:
VKVBSQRURLRCHO-UHFFFAOYSA-N

DeepSMILES:
OCCOCOcccccc6OC))))cocccO)ccc6c=O)c%10OCOCCO))CCC6O))O))O)))))))))O)))))))))))))CCC6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(OC2CCCCO2)c(-c2ccc(OC3CCCCO3)cc2)oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC(C2CCC(OC3CCCCO3)CC2)C1OC1CCCCO1

Scaffold Graph level:
CC1C2CCCCC2CC(C2CCC(CC3CCCCC3)CC2)C1CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 1.511

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Chemical structure download