Summary

IMPPAT Phytochemical identifier: IMPHY002245

Phytochemical name: Yadanzioside J

Synonymous chemical names:
yadanzioside j

External chemical identifiers:
CID:101659163, ZINC:ZINC000085542214

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@]([C@@H]5[C@H](C(=O)O2)OC(=O)CC(O)(C)C)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C32H44O17/c1-11-12-6-15-31-10-45-32(28(42)44-5,24(31)22(26(41)48-15)49-16(34)8-29(2,3)43)25(40)21(39)23(31)30(12,4)7-13(17(11)35)46-27-20(38)19(37)18(36)14(9-33)47-27/h7,11-12,14-15,18-25,27,33,36-40,43H,6,8-10H2,1-5H3/t11-,12-,14+,15+,18+,19-,20+,21+,22+,23+,24+,25-,27+,30-,31+,32-/m0/s1

InChIKey:
WVPARSYXLBZOEY-TUWGSULGSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC=C[C@@]C)[C@H][C@@H]C6=O))C))C[C@@H][C@][C@@H]6[C@@H]O)[C@H]O)[C@][C@@H]6[C@H]C=O)O%10))OC=O)CCO)C)C)))))))OC7))C=O)OC)))))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC(=O)OC, CC=C(O[C@@H](C)OC)C(C)=O, CO, COC, COC(C)=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C3CCC4C5C=C(OC6CCCCO6)C(=O)CC5CC(O1)C24CO3

Scaffold Graph/Node level:
OC1CC2C3CCC4C5CC(OC6CCCCO6)C(O)CC5CC(O1)C24CO3

Scaffold Graph level:
CC1CC2CC3CC(C)C(CC4CCCCC4)CC3C3CCC4CCC23C4C1

---

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: 3.229

---

Chemical structure download