Summary

IMPPAT Phytochemical identifier: IMPHY008248

Phytochemical name: Ineupatolide

Synonymous chemical names:
ineupatolide

External chemical identifiers:
CID:21603602, ZINC:ZINC000095911291

---

Chemical structure information

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

InChI:
InChI=1S/C25H36O9/c1-8-12(3)21(26)32-19-17-15(6)23(28)31-18(17)20(33-22(27)13(4)9-2)24(7,29)11-16-10-14(5)25(19,30)34-16/h8,13-14,16-20,29-30H,6,9-11H2,1-5,7H3/b12-8-/t13-,14+,16+,17-,18-,19+,20+,24-,25-/m1/s1

InChIKey:
LYSXXZROYWKWEQ-ZQZQXELWSA-N

DeepSMILES:
CC[C@H]C=O)O[C@H][C@@H]OC=O)C=C)[C@H]5[C@H]OC=O)/C=CC))/C))))[C@@]O[C@H]C[C@@]%12C)O)))C[C@@H]5C)))))O)))))))))))C

Functional groups:
C/C=C(/C)C(=O)OC, C=C1CCOC1=O, CO, COC(C)=O, CO[C@](C)(C)O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CCCC3CCC(CC12)O3

Scaffold Graph/Node level:
CC1C(O)OC2CCCC3CCC(CC21)O3

Scaffold Graph level:
CC1CC2CCCC3CCC(C3)CC2C1C

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Tricarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Germacrane sesquiterpenoids

NP-Likeness score: 3.101

---

Chemical structure download