Summary

IMPPAT Phytochemical identifier: IMPHY006223

Phytochemical name: Linusitamarin

Synonymous chemical names:
linusitamarin

External chemical identifiers:
CID:6444291, ChEBI:172601, ZINC:ZINC000005607253

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(/C=C/C(=O)OC)cc(c2)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C17H22O9/c1-23-10-5-9(3-4-13(19)24-2)6-11(7-10)25-17-16(22)15(21)14(20)12(8-18)26-17/h3-7,12,14-18,20-22H,8H2,1-2H3/b4-3+/t12-,14-,15+,16-,17-/m1/s1

InChIKey:
USFDIQKRDRIDPN-CTYIEIGBSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occc/C=C/C=O)OC)))))ccc6)OC))))))))[C@@H][C@H][C@@H]6O))O))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(OC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CC2CCCCC2)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 1.679

---

Chemical structure download