Summary

IMPPAT Phytochemical identifier: IMPHY004982

Phytochemical name: 6,14-dihydroxy-7-methoxy-13-[(2R,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

Synonymous chemical names:
ducheside-b

External chemical identifiers:
CID:5316974, ZINC:ZINC000033830866

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Chemical structure information

SMILES:
COc1c(O)cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)O[C@@H]1O[C@@H]([C@@H]([C@H]1O)O)O)O

InChI:
InChI=1S/C19H14O12/c1-27-13-6(20)2-4-9-8-5(17(25)30-15(9)13)3-7(10(21)14(8)29-16(4)24)28-19-12(23)11(22)18(26)31-19/h2-3,11-12,18-23,26H,1H3/t11-,12-,18+,19-/m1/s1

InChIKey:
NKEMTKOCZMOURK-QLMQOPPUSA-N

DeepSMILES:
COccO)cccc6oc=O)cc6coc%10=O)))ccc6)O[C@@H]O[C@@H][C@@H][C@H]5O))O))O))))))O

Functional groups:
CO, c=O, cO, cOC, cO[C@H]1CC[C@@H](O)O1, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2cc(OC3CCCO3)cc3c(=O)oc4cccc1c4c23

Scaffold Graph/Node level:
OC1OC2CC(OC3CCCO3)CC3C(O)OC4CCCC1C4C23

Scaffold Graph level:
CC1CC2CC(CC3CCCC3)CC3C(C)CC4CCCC1C4C23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Tannins

ClassyFire Subclass: Hydrolyzable tannins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 2.138

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Chemical structure download