Summary

IMPPAT Phytochemical identifier: IMPHY003058

Phytochemical name: Rothindin

Synonymous chemical names:
rothindin

External chemical identifiers:
CID:3085261, ChEBI:169282, ZINC:ZINC000059728167

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc3c(c2)OCO3)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C22H20O10/c23-7-17-19(25)20(26)21(27)22(32-17)31-11-2-3-12-15(6-11)28-8-13(18(12)24)10-1-4-14-16(5-10)30-9-29-14/h1-6,8,17,19-23,25-27H,7,9H2/t17-,19-,20+,21-,22-/m1/s1

InChIKey:
GWACEFYEIOPAJV-MIUGBVLSSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6)occc6=O))cccccc6)OCO5)))))))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, c1cOCO1, c=O, cO[C@@H](C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccc3c(c2)OCO3)coc2cc(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1C(C2CCC3OCOC3C2)COC2CC(OC3CCCCO3)CCC21

Scaffold Graph level:
CC1C2CCC(CC3CCCCC3)CC2CCC1C1CCC2CCCC2C1

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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: 1.386

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Chemical structure download