[(1S,2S,7R,9R,11S,13R,14S,15R,16S,17R)-14,16-dihydroxy-4-methoxy-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]heptadec-4-en-15-yl] acetate
PubChem CID: 101425810
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 202.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CC3CC(CC4CCCCC4)CC4CCCC(C12)C43 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]O[C@@H]C[C@H]CC=CC=O)[C@@]6[C@@H][C@@]%10[C@@H]C%14)[C@]C)O)[C@@H][C@H]6O))OC=O)C))))))C)))C)))OC)))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCC2CC3OC(OC4CCCCO4)CC4CCCC(C12)C43 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(1S,2S,7R,9R,11S,13R,14S,15R,16S,17R)-14,16-dihydroxy-4-methoxy-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]heptadec-4-en-15-yl] acetate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H42O13 |
| Scaffold Graph Node Bond Level | O=C1C=CCC2CC3OC(OC4CCCCO4)CC4CCCC(C12)C43 |
| Inchi Key | KBQBHYMVMGBFFD-KLDXMBQBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | javanicinoside k |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC=C(OC)C(C)=O, CO, C[C@@H](OC)O[C@@H](C)OC |
| Compound Name | [(1S,2S,7R,9R,11S,13R,14S,15R,16S,17R)-14,16-dihydroxy-4-methoxy-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]heptadec-4-en-15-yl] acetate |
| Exact Mass | 586.263 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.263 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 586.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C28H42O13/c1-11(30)38-24-21(34)22-26(2)12(6-7-13(37-5)23(26)35)8-16-27(22,3)15(28(24,4)36)9-17(40-16)41-25-20(33)19(32)18(31)14(10-29)39-25/h7,12,14-22,24-25,29,31-34,36H,6,8-10H2,1-5H3/t12-,14-,15-,16-,17+,18-,19+,20-,21+,22-,24-,25+,26+,27-,28+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H]([C@@H]2[C@@]3([C@H](CC=C(C3=O)OC)C[C@@H]4[C@]2([C@H]([C@]1(C)O)C[C@@H](O4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O |
| 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