Summary

IMPPAT Phytochemical identifier: IMPHY000774

Phytochemical name: Nigakilactone E

Synonymous chemical names:
nigakilactone-e

External chemical identifiers:
CID:467798, ChEBI:80872, ZINC:ZINC000031502568

---

Chemical structure information

SMILES:
COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1[C@H](OC(=O)C)[C@@H](OC)[C@@]([C@H]3[C@@]1([C@@H](C2)OC(=O)C3)C)(C)O

InChI:
InChI=1S/C24H34O8/c1-11-8-14(29-6)20(27)22(3)13(11)9-16-23(4)15(10-17(26)32-16)24(5,28)21(30-7)18(19(22)23)31-12(2)25/h8,11,13,15-16,18-19,21,28H,9-10H2,1-7H3/t11-,13+,15-,16-,18+,19-,21-,22+,23-,24+/m1/s1

InChIKey:
ISYHXQAQWVPQKA-SNPVAWBPSA-N

DeepSMILES:
COC=C[C@@H]C)[C@H][C@@]C6=O))C)[C@H][C@H]OC=O)C)))[C@@H]OC))[C@@][C@H][C@@]6[C@@H]C%10)OC=O)C6))))C)))C)O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCC3C4C(=O)C=CCC4CC(O1)C23

Scaffold Graph/Node level:
OC1CC2CCCC3C4C(O)CCCC4CC(O1)C23

Scaffold Graph level:
CC1CC2CCCC3C4C(C)CCCC4CC(C1)C23

---

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: Triterpenoids

NP Classifier Class: Quassinoids

NP-Likeness score: 3.459

---

Chemical structure download