Summary

IMPPAT Phytochemical identifier: IMPHY007983

Phytochemical name: Homotectoridin

Synonymous chemical names:
homotectoridin

External chemical identifiers:
CID:44257366

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Chemical structure information

SMILES:
OCC1O[C@@H](Oc2cc(O)c3c(c2OC)occ(c3=O)c2ccc(c(c2)OC)O)C([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C23H24O12/c1-31-13-5-9(3-4-11(13)25)10-8-33-22-16(17(10)27)12(26)6-14(21(22)32-2)34-23-20(30)19(29)18(28)15(7-24)35-23/h3-6,8,15,18-20,23-26,28-30H,7H2,1-2H3/t15?,18-,19+,20?,23-/m1/s1

InChIKey:
LACQUZXTVNKQKI-QSXUWXSHSA-N

DeepSMILES:
OCCO[C@@H]OcccO)ccc6OC)))occc6=O))cccccc6)OC)))O))))))))))))))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: 1.948

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Chemical structure download