Summary

IMPPAT Phytochemical identifier: IMPHY008322

Phytochemical name: Javanicinoside B

Synonymous chemical names:
javanicinoside b

External chemical identifiers:
CID:102060702

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2O[C@@H]3C[C@H]4CC[C@@H](C(=O)[C@@]4([C@@H]4[C@@]3([C@@H](C2)[C@](C)(O)[C@@H]([C@H]4C(=O)c2ccc3c(c2)OCO3)OC(=O)C)C)C)OC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C37H48O16/c1-15(39)49-20-9-7-18-11-24-36(4)23(12-25(52-24)53-34-30(44)29(43)28(42)22(13-38)51-34)37(5,46)33(50-16(2)40)26(31(36)35(18,3)32(20)45)27(41)17-6-8-19-21(10-17)48-14-47-19/h6,8,10,18,20,22-26,28-31,33-34,38,42-44,46H,7,9,11-14H2,1-5H3/t18-,20+,22-,23-,24-,25+,26+,28-,29+,30-,31-,33-,34+,35+,36-,37+/m1/s1

InChIKey:
SYUJYPKBXQXQBH-ZDYPALQGSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]O[C@@H]C[C@H]CC[C@@H]C=O)[C@@]6[C@@H][C@@]%10[C@@H]C%14)[C@]C)O)[C@@H][C@H]6C=O)cccccc6)OCO5))))))))))OC=O)C))))))C)))C)))OC=O)C))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC(=O)OC, CC(C)=O, CO, C[C@@H](OC)O[C@@H](C)OC, c1cOCO1, cC(C)=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(c1ccc2c(c1)OCO2)C1CCC2CC(OC3CCCCO3)OC3CC4CCCC(=O)C4C1C23

Scaffold Graph/Node level:
OC1CCCC2CC3OC(OC4CCCCO4)CC4CCC(C(O)C5CCC6OCOC6C5)C(C12)C43

Scaffold Graph level:
CC1CCCC2CC3CC(CC4CCCCC4)CC4CCC(C(C)C5CCC6CCCC6C5)C(C12)C43

---

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: 2.033

---

Chemical structure download