Summary

IMPPAT Phytochemical identifier: IMPHY000709

Phytochemical name: Harpagide

Synonymous chemical names:
harpagide

External chemical identifiers:
CID:10044294, MolPort-020-005-711

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3(C2C(C)(O)C[C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C15H24O10/c1-14(21)4-7(17)15(22)2-3-23-13(11(14)15)25-12-10(20)9(19)8(18)6(5-16)24-12/h2-3,6-13,16-22H,4-5H2,1H3/t6-,7-,8-,9+,10-,11?,12+,13+,14?,15-/m1/s1

InChIKey:
XUWSHXDEJOOIND-OWYCLSEOSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]OC=C[C@@]C6CC)O)C[C@H]5O)))))O)))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, CO[C@H](C)O[C@H]1CCC=CO1

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCC2C(OC2CCCCO2)O1

Scaffold Graph/Node level:
C1CCC(OC2OCCC3CCCC32)OC1

Scaffold Graph level:
C1CCC(CC2CCCC3CCCC32)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 3.116

---

Chemical structure download