Summary

IMPPAT Phytochemical identifier: IMPHY010881

Phytochemical name: Terflavin D

Synonymous chemical names:
terflavin d

External chemical identifiers:
CID:101587737

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1c1c(O)c(O)c2c3c1c(=O)oc1c3c(c(=O)o2)cc(c1O)O)O)O)O)O

InChI:
InChI=1S/C27H20O18/c28-3-8-21(19(36)20(37)27(41)42-8)43-24(38)4-1-6(29)14(31)16(33)9(4)11-13-12-10-5(25(39)44-23(12)18(35)17(11)34)2-7(30)15(32)22(10)45-26(13)40/h1-2,8,19-21,27-37,41H,3H2/t8-,19-,20-,21-,27-/m1/s1

InChIKey:
KLGPORNWEXMEEM-PFLNWGCMSA-N

DeepSMILES:
OC[C@H]O[C@@H]O)[C@@H][C@H][C@@H]6OC=O)cccO)ccc6ccO)cO)ccc6c=O)occ6cc=O)o%10))ccc6O))O)))))))))))))))O))O))))))))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCCOC1)c1ccccc1-c1ccc2oc(=O)c3cccc4oc(=O)c1c2c43

Scaffold Graph/Node level:
OC(OC1CCCOC1)C1CCCCC1C1CCC2OC(O)C3CCCC4OC(O)C1C2C43

Scaffold Graph level:
CC(CC1CCCCC1)C1CCCCC1C1CCC2CC(C)C3CCCC4CC(C)C1C2C43

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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: Phenolic acids (C6-C1)

NP Classifier Class: Gallotannins

NP-Likeness score: 1.863

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Chemical structure download