Summary

IMPPAT Phytochemical identifier: IMPHY014558

Phytochemical name: Trijugin A

Synonymous chemical names:
trijugin a, trijugins a

External chemical identifiers:
CID:101519185

---

Chemical structure information

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

InChI:
InChI=1S/C22H34O6/c1-8-13(4)21(25)27-18-14(5)10-9-11-22(7)20(28-22)19(26-15(6)23)16(12(2)3)17(18)24/h8,10,12,16-20,24H,9,11H2,1-7H3/b13-8+,14-10+/t16-,17-,18-,19-,20-,22+/m0/s1

InChIKey:
KPSMZNLLIYQFGY-FZWNCRIUSA-N

DeepSMILES:
C/C=C/C=O)O[C@H]/C=C/CC[C@@][C@H][C@H][C@H][C@@H]%10O))CC)C)))OC=O)C))))O3))C)))))/C)))))C

Functional groups:
C/C=C(C)C, C/C=C(C)C(=O)OC, CC(=O)OC, CO, C[C@@]1(C)O[C@H]1C

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCC2OC2CCCC1

Scaffold Graph/Node level:
C1CCCCC2OC2CCC1

Scaffold Graph level:
C1CCCCC2CC2CCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Germacrane sesquiterpenoids

NP-Likeness score: 3.14

---

Chemical structure download