Summary

IMPPAT Phytochemical identifier: IMPHY007351

Phytochemical name: Tambuletin

Synonymous chemical names:
tambuletin

External chemical identifiers:
CID:9936050, ZINC:ZINC000059772104

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2c(OC)cc(c3c2oc(c2ccc(c(c2)O)OC)c(c3=O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C23H24O13/c1-32-11-4-3-8(5-9(11)25)20-18(30)16(28)14-10(26)6-12(33-2)21(22(14)35-20)36-23-19(31)17(29)15(27)13(7-24)34-23/h3-6,13,15,17,19,23-27,29-31H,7H2,1-2H3/t13-,15-,17+,19-,23+/m1/s1

InChIKey:
ASUGSTOITALCMH-IEYRQQLISA-N

DeepSMILES:
OC[C@H]O[C@@H]OccOC))cccc6occccccc6)O))OC))))))cc6=O))O))))))O))))))[C@@H][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=c1cc(-c2ccccc2)oc2c(OC3CCCCO3)cccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C(OC3CCCCO3)CCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C(CC3CCCCC3)CCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 1.961

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Chemical structure download