Summary

IMPPAT Phytochemical identifier: IMPHY011501

Phytochemical name: Dalpanol O-glucoside

Synonymous chemical names:
dalpanol-o-glucoside

External chemical identifiers:
CID:14779760, ChEBI:168304

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Chemical structure information

SMILES:
OCC1OC(OC(C2Oc3c(C2)c2OC4COc5c(C4C(=O)c2cc3)cc(c(c5)OC)OC)(C)C)C(C(C1O)O)O

InChI:
InChI=1S/C29H34O12/c1-29(2,41-28-26(34)25(33)24(32)19(10-30)40-28)21-8-14-15(38-21)6-5-12-23(31)22-13-7-17(35-3)18(36-4)9-16(13)37-11-20(22)39-27(12)14/h5-7,9,19-22,24-26,28,30,32-34H,8,10-11H2,1-4H3

InChIKey:
XLAVQLXQQIQYSX-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCOccC5)cOCCOccC6C=O)c%10cc%14)))))cccc6)OC)))OC)))))))))))))))C)C)))CCC6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccc3c(c2OC2COc4ccccc4C12)CC(COC1CCCCO1)O3

Scaffold Graph/Node level:
OC1C2CCC3OC(COC4CCCCO4)CC3C2OC2COC3CCCCC3C21

Scaffold Graph level:
CC1C2CCC3CC(CCC4CCCCC4)CC3C2CC2CCC3CCCCC3C21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Rotenoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Rotenoids

NP-Likeness score: 2.164

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Chemical structure download