Summary

IMPPAT Phytochemical identifier: IMPHY007875

Phytochemical name: Dalpanin

Synonymous chemical names:
dalpanin

External chemical identifiers:
CID:442769, ChEBI:4310

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Chemical structure information

SMILES:
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1OCC(C2=O)c1cc2CC(Oc2cc1O)C(O)(C)C)O

InChI:
InChI=1S/C26H30O12/c1-26(2,35)17-4-9-3-10(12(28)6-15(9)37-17)11-8-36-24-18(20(11)31)13(29)5-14(30)19(24)25-23(34)22(33)21(32)16(7-27)38-25/h3,5-6,11,16-17,21-23,25,27-30,32-35H,4,7-8H2,1-2H3/t11?,16-,17?,21-,22+,23-,25+/m1/s1

InChIKey:
FBAPMDCZDDOJRF-VEWMLLAHSA-N

DeepSMILES:
OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6OCCC6=O))cccCCOc5cc9O)))))CO)C)C))))))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2cccc(C3CCCCO3)c2OCC1c1ccc2c(c1)CCO2

Scaffold Graph/Node level:
OC1C(C2CCC3OCCC3C2)COC2C(C3CCCCO3)CCCC12

Scaffold Graph level:
CC1C(C2CCC3CCCC3C2)CCC2C(C3CCCCC3)CCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Lignan glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavanones

NP-Likeness score: 2.535

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Chemical structure download