Summary

IMPPAT Phytochemical identifier: IMPHY002769

Phytochemical name: Echinaticin

Synonymous chemical names:
7-o-beta-d-(6-o-p-coumaroyl)glucopyranoside, echinaticin

External chemical identifiers:
CID:101321313, ZINC:ZINC000059731778

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(cc1)O)O)O

InChI:
InChI=1S/C30H26O12/c31-14-24-29(42-25(36)10-3-15-1-6-17(32)7-2-15)27(37)28(38)30(41-24)39-19-11-20(34)26-21(35)13-22(40-23(26)12-19)16-4-8-18(33)9-5-16/h1-13,24,27-34,37-38H,14H2/b10-3+/t24-,27-,28-,29-,30-/m1/s1

InChIKey:
UTUISHMYVAZILQ-BYJCKKJLSA-N

DeepSMILES:
OC[C@H]O[C@@H]OcccO)ccc6)occc6=O)))cccccc6))O)))))))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6))O))))))))))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1CCC(Oc2ccc3c(=O)cc(-c4ccccc4)oc3c2)OC1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CCC(OC2CCC3C(O)CC(C4CCCCC4)OC3C2)OC1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCC(CC2CCC3C(C)CC(C4CCCCC4)CC3C2)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: Flavones

NP-Likeness score: 1.763

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Chemical structure download