Summary

IMPPAT Phytochemical identifier: IMPHY010692

Phytochemical name: Khayasin T

Synonymous chemical names:
khayasin t

Chemical structure information

SMILES:
COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)/C(=C/C)/C)[C@H]2C(=O)[C@]1(C)[C@H]1CC[C@@]3(C(=C1C2)CC(=O)O[C@H]3c1ccoc1)C

InChI:
InChI=1S/C32H40O8/c1-8-17(2)29(36)40-28-20-13-19-21(32(6,26(20)35)23(30(28,3)4)15-24(33)37-7)9-11-31(5)22(19)14-25(34)39-27(31)18-10-12-38-16-18/h8,10,12,16,20-21,23,27-28H,9,11,13-15H2,1-7H3/b17-8+/t20-,21+,23+,27+,28-,31-,32-/m1/s1

InChIKey:
LWYAUKBIVFFRJL-AECCWTEBSA-N

DeepSMILES:
COC=O)C[C@H]CC)C)[C@H]OC=O)/C=C/C))/C))))[C@H]C=O)[C@]6C)[C@H]CC[C@@]C=C6C%10))CC=O)O[C@H]6cccoc5))))))))))C

Functional groups:
C/C=C(C)C(=O)OC, CC(=O)OC, CC(C)=C(C)C, CC(C)=O, 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: 3.063

---

Chemical structure download