Summary

IMPPAT Phytochemical identifier: IMPHY001099

Phytochemical name: Furosin

Synonymous chemical names:
furosin

External chemical identifiers:
CID:10416810, ChEMBL:CHEMBL447361

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@H]2[C@H]([C@@H]1OC(=O)C1=CC(=O)C(C3([C@@H]1c1c(C(=O)O2)cc(c(c1O3)O)O)O)(O)O)O

InChI:
InChI=1S/C27H22O19/c28-5-12-19-18(35)21(25(42-12)45-22(36)6-1-9(29)16(33)10(30)2-6)44-23(37)7-3-11(31)17(34)20-14(7)15-8(24(38)43-19)4-13(32)26(39,40)27(15,41)46-20/h1-4,12,15,18-19,21,25,28-31,33-35,39-41H,5H2/t12-,15+,18+,19-,21-,25+,27?/m1/s1

InChIKey:
CXTMLIMZRPKULL-YXYYPBJFSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC=O)cccO)ccc6)O))O)))))))[C@H][C@H][C@@H]6OC=O)C=CC=O)CC[C@@H]6ccC=O)O%15))cccc6O9))O))O))))))O))O)O))))))))O

Functional groups:
CO, cC(=O)OC, cC(=O)O[C@@H](C)OC, cO, cOC1(O)CC(C(=O)OC)=CC(=O)C1(O)O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C(=O)OC3COC(OC(=O)c4ccccc4)C(C3)OC(=O)c3cccc4c3C2C(C1)O4

Scaffold Graph/Node level:
OC1CC2OC3CCCC4C(O)OC5CC(COC5OC(O)C5CCCCC5)OC(O)C(C1)C2C34

Scaffold Graph level:
CC1CC2CC3CCCC4C(C)CC5CC(CCC5CC(C)C5CCCCC5)CC(C)C(C1)C2C34

---

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: 2.219

---

Chemical structure download