Summary

IMPPAT Phytochemical identifier: IMPHY014485

Phytochemical name: 2-Hydroxyswietenine

Synonymous chemical names:
2-hydroxyswietenine

External chemical identifiers:
CID:76326957, ChEMBL:CHEMBL2271727, ZINC:ZINC000103291885

---

Chemical structure information

SMILES:
C/C=C(/OC(=O)[C@H]1C(C)(C)[C@H]([C@H](C(=O)OC)O)[C@@]2(C(=O)[C@@]1(O)C=C1[C@@H]2CC[C@@]2([C@H]1CC(=O)O[C@H]2c1ccoc1)C)C)C

InChI:
InChI=1S/C32H40O10/c1-8-16(2)41-27(36)24-29(3,4)23(22(34)26(35)39-7)31(6)19-9-11-30(5)20(18(19)14-32(24,38)28(31)37)13-21(33)42-25(30)17-10-12-40-15-17/h8,10,12,14-15,19-20,22-25,34,38H,9,11,13H2,1-7H3/b16-8+/t19-,20-,22+,23-,24-,25-,30+,31+,32+/m0/s1

InChIKey:
OKSOKDSKQGUUCI-YXRPLECISA-N

DeepSMILES:
C/C=C/OC=O)[C@H]CC)C)[C@H][C@H]C=O)OC)))O))[C@@]C=O)[C@@]6O)C=C[C@@H]6CC[C@@][C@H]6CC=O)O[C@H]6cccoc5))))))))))C)))))))))C)))))))C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C3=CC4CCCC(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: Steroids and steroid derivatives

ClassyFire Subclass: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 2.254

---

Chemical structure download