Summary

IMPPAT Phytochemical identifier: IMPHY014585

Phytochemical name: 8-Tigloyldesacetylezomontanin

Synonymous chemical names:
8-tigloyldesacetylezomontanin

External chemical identifiers:
CID:101656883

---

Chemical structure information

SMILES:
C/C=C(/C(=O)O[C@H]1C[C@@](C)(O)[C@@]23[C@@H]([C@@H]4[C@@H]1C(=C)C(=O)O4)[C@](OO2)(C=C3)C)C

InChI:
InChI=1S/C20H24O7/c1-6-10(2)16(21)24-12-9-19(5,23)20-8-7-18(4,26-27-20)15(20)14-13(12)11(3)17(22)25-14/h6-8,12-15,23H,3,9H2,1-2,4-5H3/b10-6+/t12-,13+,14-,15-,18+,19+,20+/m0/s1

InChIKey:
OPFLLZPIXLWOST-XQCZAOCXSA-N

DeepSMILES:
C/C=C/C=O)O[C@H]C[C@@]C)O)[C@@][C@@H][C@@H][C@@H]7C=C)C=O)O5)))))[C@]OO5))C=C5))C)))))))))C

Functional groups:
C/C=C(C)C(=O)OC, C=C1CCOC1=O, CC=CC, CO, COOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCCC13C=CC(OO1)C23

Scaffold Graph/Node level:
CC1C(O)OC2C1CCCC13CCC(OO1)C23

Scaffold Graph level:
CC1CC2C(CCCC34CCC(CC3)C24)C1C

---

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: 3.459

---

Chemical structure download