Summary

IMPPAT Phytochemical identifier: IMPHY007862

Phytochemical name: Dalbin

Synonymous chemical names:
dalbin

External chemical identifiers:
CID:44257405

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Chemical structure information

SMILES:
OCC1OC(OCC(=C)C2Oc3c(C2)c2OC4COc5c(C4(C(=O)c2cc3)O)cc(c(c5)OC)OC)C(C(C1O)O)O

InChI:
InChI=1S/C29H32O13/c1-12(10-39-28-25(33)24(32)23(31)21(9-30)41-28)17-6-14-16(40-17)5-4-13-26(14)42-22-11-38-18-8-20(37-3)19(36-2)7-15(18)29(22,35)27(13)34/h4-5,7-8,17,21-25,28,30-33,35H,1,6,9-11H2,2-3H3

InChIKey:
MLGRWAZPBZFAGL-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCC=C)COccC5)cOCCOccC6C=O)c%10cc%14))))O))cccc6)OC)))OC))))))))))))))))))CCC6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C(COC1CCCCO1)C1Cc2c(ccc3c2OC2COc4ccccc4C2C3=O)O1

Scaffold Graph/Node level:
CC(COC1CCCCO1)C1CC2C(CCC3C(O)C4C(COC5CCCCC54)OC23)O1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CC2CCC3C(C)C4C(CCC5CCCCC54)CC3C2C1

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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: Isoflavonoids

NP Classifier Class: Rotenoids

NP-Likeness score: 2.229

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Chemical structure download