Summary

IMPPAT Phytochemical identifier: IMPHY001044

Phytochemical name: Taccalin

Synonymous chemical names:
taccalin

External chemical identifiers:
CID:44256695

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Chemical structure information

SMILES:
Oc1ccc(cc1)c1[o+]c2cc(O)cc(c2cc1O[C@@H]1OC[C@H](C(C1O)O)O)O

InChI:
InChI=1S/C20H18O9/c21-10-3-1-9(2-4-10)19-16(29-20-18(26)17(25)14(24)8-27-20)7-12-13(23)5-11(22)6-15(12)28-19/h1-7,14,17-18,20,24-26H,8H2,(H2-,21,22,23)/p+1/t14-,17?,18?,20+/m1/s1

InChIKey:
LEJPLPFWLUXHCB-ZPHYSPEPSA-O

DeepSMILES:
Occcccc6))c[o+]cccO)ccc6cc%10O[C@@H]OC[C@H]CC6O))O))O)))))))))O

Functional groups:
CO, cO, cO[C@@H](C)OC, c[o+]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(-c2[o+]c3ccccc3cc2OC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(C2OC3CCCCC3CC2OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CC2CC3CCCCC3CC2C2CCCCC2)CC1

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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: Anthocyanidins

NP-Likeness score: 1.867

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Chemical structure download