Summary

IMPPAT Phytochemical identifier: IMPHY001838

Phytochemical name: Gastrodin

Synonymous chemical names:
gastrodin

External chemical identifiers:
CID:115067, ChEMBL:CHEMBL274739, ChEBI:80828, ZINC:ZINC000003881790, FDASRS:5YS9U2W3RQ, SureChEMBL:SCHEMBL1076037, MolPort-002-507-298

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2)CO)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C13H18O7/c14-5-7-1-3-8(4-2-7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1

InChIKey:
PUQSUZTXKPLAPR-UJPOAAIJSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6))CO)))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, 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-Likeness score: 1.795

---

Chemical structure download