Summary

IMPPAT Phytochemical identifier: IMPHY008328

Phytochemical name: Javanicin P

Synonymous chemical names:
javanicin p

External chemical identifiers:
CID:15071457

---

Chemical structure information

SMILES:
CO[C@@H]1[C@@H](O)[C@H]2[C@]3(C)[C@H](CC=C(C3=O)OC)C[C@@H]3[C@]2([C@@]([C@H]1C)(O)CC(=O)O3)C

InChI:
InChI=1S/C21H30O7/c1-10-16(27-5)15(23)17-19(2)11(6-7-12(26-4)18(19)24)8-13-20(17,3)21(10,25)9-14(22)28-13/h7,10-11,13,15-17,23,25H,6,8-9H2,1-5H3/t10-,11+,13+,15+,16-,17-,19-,20+,21+/m0/s1

InChIKey:
ODMCTGSKLFEEBT-RYSVHCAFSA-N

DeepSMILES:
CO[C@@H][C@@H]O)[C@H][C@]C)[C@H]CC=CC6=O))OC)))))C[C@@H][C@]6[C@@][C@H]%10C))O)CC=O)O6))))C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCC3C4C(=O)C=CCC4CC(O1)C23

Scaffold Graph/Node level:
OC1CC2CCCC3C4C(O)CCCC4CC(O1)C23

Scaffold Graph level:
CC1CC2CCCC3C4C(C)CCCC4CC(C1)C23

---

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: 3.005

---

Chemical structure download