Summary

IMPPAT Phytochemical identifier: IMPHY012708

Phytochemical name: 8-Deoxy-11,13-dihydroxygrosheimin

Synonymous chemical names:
8-deoxy-11,13-dihydroxygrosheimin

External chemical identifiers:
CID:5260103, ChEBI:168729, SureChEMBL:SCHEMBL12459119

---

Chemical structure information

SMILES:
OCC1(O)C(=O)OC2C1CCC(=C)C1C2C(C)C(=O)C1

InChI:
InChI=1S/C15H20O5/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h8-10,12-13,16,19H,1,3-6H2,2H3

InChIKey:
XJUFXNXZZRHROZ-UHFFFAOYSA-N

DeepSMILES:
OCCO)C=O)OCC5CCC=C)CC7CC)C=O)C5

Functional groups:
C=C(C)C, CC(C)=O, CO, COC(C)=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CC(=O)OC2C2CC(=O)CC12

Scaffold Graph/Node level:
CC1CCC2CC(O)OC2C2CC(O)CC12

Scaffold Graph level:
CC1CC2CCC(C)C3CC(C)CC3C2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Guaiane sesquiterpenoids

NP-Likeness score: 3.13

---

Chemical structure download