Summary

IMPPAT Phytochemical identifier: IMPHY007866

Phytochemical name: Dalpaniculin

Synonymous chemical names:
dalpaniculin

External chemical identifiers:
CID:44257362

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Chemical structure information

SMILES:
OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(O)c(OC)c(c2c1occ(c2=O)c1cc(OC)c(cc1OC)OC)O

InChI:
InChI=1S/C25H28O13/c1-33-11-6-13(35-3)12(34-2)5-9(11)10-8-37-23-15(17(10)27)19(29)25(36-4)20(30)16(23)24-22(32)21(31)18(28)14(7-26)38-24/h5-6,8,14,18,21-22,24,26,28-32H,7H2,1-4H3/t14?,18-,21+,22?,24+/m1/s1

InChIKey:
WEXHTLNFLWZFMD-OLSOVNKXSA-N

DeepSMILES:
OCCO[C@H]C[C@H][C@@H]6O))O))O))ccO)cOC))ccc6occc6=O))cccOC))ccc6OC))))OC)))))))))))O

Functional groups:
CO, COC, c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2c(C3CCCCO3)cccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2C(C3CCCCO3)CCCC12

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2C(C3CCCCC3)CCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavonoid c-glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.731

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Chemical structure download