Summary

IMPPAT Phytochemical identifier: IMPHY004813

Phytochemical name: Hirsutidin 3-O-(6-O-p-coumaroyl)glucoside

Synonymous chemical names:
hirsutidin 3-o-(6-o-p-coumaroyl)glucoside

External chemical identifiers:
CID:44257022

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1)[o+]c(c(c2)O[C@@H]1OC(COC(=O)/C=C/c2ccc(cc2)O)[C@H]([C@@H](C1O)O)O)c1cc(OC)c(c(c1)OC)O

InChI:
InChI=1S/C33H32O14/c1-41-19-12-21(35)20-14-25(32(45-22(20)13-19)17-10-23(42-2)28(37)24(11-17)43-3)46-33-31(40)30(39)29(38)26(47-33)15-44-27(36)9-6-16-4-7-18(34)8-5-16/h4-14,26,29-31,33,38-40H,15H2,1-3H3,(H2-,34,35,36,37)/p+1/t26?,29-,30+,31?,33-/m1/s1

InChIKey:
ANJACDQGGDOPEE-XZBPFJBUSA-O

DeepSMILES:
COcccO)ccc6)[o+]ccc6)O[C@@H]OCCOC=O)/C=C/cccccc6))O))))))))))[C@H][C@@H]C6O))O))O)))))))cccOC))ccc6)OC)))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCC1CCCC(Oc2cc3ccccc3[o+]c2-c2ccccc2)O1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCC1CCCC(OC2CC3CCCCC3OC2C2CCCCC2)O1

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CCCC(CC2CC3CCCCC3CC2C2CCCCC2)C1

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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: 1.449

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Chemical structure download