Summary

IMPPAT Phytochemical identifier: IMPHY010726

Phytochemical name: Swietenolide

Synonymous chemical names:
swietenolide

Chemical structure information

SMILES:
COC(=O)[C@@H]([C@@H]1[C@@]2(C)[C@H]3CC[C@@]4(C(=C3C[C@H](C2=O)[C@H](C1(C)C)O)CC(=O)O[C@H]4c1cocc1)C)O

InChI:
InChI=1S/C27H34O8/c1-25(2)20(19(29)24(32)33-5)27(4)16-6-8-26(3)17(14(16)10-15(21(25)30)22(27)31)11-18(28)35-23(26)13-7-9-34-12-13/h7,9,12,15-16,19-21,23,29-30H,6,8,10-11H2,1-5H3/t15-,16-,19+,20-,21+,23-,26+,27+/m0/s1

InChIKey:
CWIUUACMAKLANV-UFQDEJKPSA-N

DeepSMILES:
COC=O)[C@@H][C@@H][C@@]C)[C@H]CC[C@@]C=C6C[C@H]C%10=O))[C@H]C%12C)C))O)))))CC=O)O[C@H]6ccocc5))))))))))C)))))))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2=C3CC4CCCC(C4=O)C3CCC2C(c2ccoc2)O1

Scaffold Graph/Node level:
OC1CC2C3CC4CCCC(C4O)C3CCC2C(C2CCOC2)O1

Scaffold Graph level:
CC1CC(C2CCCC2)C2CCC3C4CCCC(CC3C2C1)C4C

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 2.985

---

Chemical structure download