Summary

IMPPAT Phytochemical identifier: IMPHY009587

Phytochemical name: Kutkin

Synonymous chemical names:
kutkin

External chemical identifiers:
CID:131750182

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC(=O)c2ccc(c(c2)OC)OC(=O)/C=C/c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O.O.O

InChI:
InChI=1S/C23H24O10.2H2O/c1-30-16-11-14(22(29)33-23-21(28)20(27)19(26)17(12-24)32-23)8-9-15(16)31-18(25)10-7-13-5-3-2-4-6-13;;/h2-11,17,19-21,23-24,26-28H,12H2,1H3;2*1H2/b10-7+;;/t17-,19-,20+,21-,23+;;/m1../s1

InChIKey:
XSIQHIDJSCQWBB-QHJBZRDQSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC=O)cccccc6)OC)))OC=O)/C=C/cccccc6))))))))))))))))[C@@H][C@H][C@@H]6O))O))O.O.O

Functional groups:
CO, O, c/C=C/C(=O)Oc, cC(=O)O[C@@H](C)OC, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)Oc1ccc(C(=O)OC2CCCCO2)cc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CCC(C(O)OC2CCCCO2)CC1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCC(C(C)CC2CCCCC2)CC1

---

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: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 1.098

---

Chemical structure download