[(1S,2S,4S,7R,9R,11S,13R,14S,15R,16S,17R)-15-acetyloxy-16-(1,3-benzodioxole-5-carbonyl)-14-hydroxy-2,14,17-trimethyl-3-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] acetate
PubChem CID: 102060702
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 234.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CC3CC(CC4CCCCC4)CC4CCC(C(C)C5CCC6CCCC6C5)C(C12)C43 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | 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 |
| Heavy Atom Count | 53.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCC2CC3OC(OC4CCCCO4)CC4CCC(C(O)C5CCC6OCOC6C5)C(C12)C43 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | [(1S,2S,4S,7R,9R,11S,13R,14S,15R,16S,17R)-15-acetyloxy-16-(1,3-benzodioxole-5-carbonyl)-14-hydroxy-2,14,17-trimethyl-3-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] acetate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H48O16 |
| Scaffold Graph Node Bond Level | O=C(c1ccc2c(c1)OCO2)C1CCC2CC(OC3CCCCO3)OC3CC4CCCC(=O)C4C1C23 |
| Inchi Key | SYUJYPKBXQXQBH-ZDYPALQGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | javanicinoside b |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC(C)=O, CO, C[C@@H](OC)O[C@@H](C)OC, c1cOCO1, cC(C)=O |
| Compound Name | [(1S,2S,4S,7R,9R,11S,13R,14S,15R,16S,17R)-15-acetyloxy-16-(1,3-benzodioxole-5-carbonyl)-14-hydroxy-2,14,17-trimethyl-3-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] acetate |
| Exact Mass | 748.294 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 748.294 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 748.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| 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 |
| Smiles | CC(=O)O[C@H]1CC[C@@H]2C[C@@H]3[C@]4([C@@H](C[C@@H](O3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[C@]([C@@H]([C@H]([C@@H]4[C@]2(C1=O)C)C(=O)C6=CC7=C(C=C6)OCO7)OC(=O)C)(C)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Javanica (Plant) Rel Props:Reference:ISBN:9788172362461