Summary

IMPPAT Phytochemical identifier: IMPHY000916

Phytochemical name: Ranunculin

Synonymous chemical names:
ranunculin

External chemical identifiers:
CID:441581, ChEBI:8778, ZINC:ZINC000004097633, FDASRS:IBP7446K1O

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@@H]2C=CC(=O)O2)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1

InChIKey:
TYWXNGXVSZRXNA-NVZSGMJQSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@@H]C=CC=O)O5)))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, CO[C@@H](C)OC, O=C1C=CCO1

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(COC2CCCCO2)O1

Scaffold Graph/Node level:
OC1CCC(COC2CCCCO2)O1

Scaffold Graph level:
CC1CCC(CCC2CCCCC2)C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP-Likeness score: 2.862

---

Chemical structure download