Summary

IMPPAT Phytochemical identifier: IMPHY004710

Phytochemical name: Isocaviudin

Synonymous chemical names:
isocauviudin, isocaviudin, isocaviunin-7-o-glucoside

External chemical identifiers:
CID:44257371

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Chemical structure information

SMILES:
OCC1O[C@@H](Oc2cc(O)c3c(c2OC)occ(c3=O)c2cc(OC)c(cc2OC)OC)C([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C25H28O13/c1-32-13-7-15(34-3)14(33-2)5-10(13)11-9-36-24-18(19(11)28)12(27)6-16(23(24)35-4)37-25-22(31)21(30)20(29)17(8-26)38-25/h5-7,9,17,20-22,25-27,29-31H,8H2,1-4H3/t17?,20-,21+,22?,25-/m1/s1

InChIKey:
VDIAQGCUYKTVQT-KNZQXUKLSA-N

DeepSMILES:
OCCO[C@@H]OcccO)ccc6OC)))occc6=O))cccOC))ccc6OC))))OC)))))))))))))))C[C@H][C@@H]6O))O))O

Functional groups:
CO, c=O, cO, cOC, cO[C@@H](C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2CC(CC3CCCCC3)CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavonoid o-glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.788

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Chemical structure download