Ocimumoside A
PubChem CID: 23643935
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| Compound Synonyms | ocimumoside A, [(2S)-1-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hexadecanoyloxypropan-2-yl] docosanoate, ((2S)-1-((2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl)oxy-3-hexadecanoyloxypropan-2-yl) docosanoate, CHEMBL400056, 956039-36-4 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Glycosyldiacylglycerols |
| Deep Smiles | CCCCCCCCCCCCCCCCCCCCCC=O)O[C@@H]CO[C@H]O[C@H]CN))[C@H][C@@H][C@H]6O))O))O)))))))COC=O)CCCCCCCCCCCCCCC |
| Heavy Atom Count | 57.0 |
| Classyfire Class | Glycerolipids |
| Scaffold Graph Node Level | C1CCOCC1 |
| Classyfire Subclass | Glycosylglycerols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 908.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2S)-1-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hexadecanoyloxypropan-2-yl] docosanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 15.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C47H91NO9 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Inchi Key | BZZSCXPOEAFLES-NUTCYAROSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 43.0 |
| Synonyms | ocimumosides a |
| Esol Class | Insoluble |
| Functional Groups | CC(=O)OC, CN, CO, COC(C)=O, CO[C@H](C)OC |
| Compound Name | Ocimumoside A |
| Exact Mass | 813.669 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 813.669 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 814.2 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C47H91NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(50)56-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)38-54-42(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h40-41,44-47,51-53H,3-39,48H2,1-2H3/t40-,41-,44-,45+,46-,47+/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CN)O)O)O)COC(=O)CCCCCCCCCCCCCCC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Glycerolipids |
- 1. Outgoing r'ship
FOUND_INto/from Ocimum Tenuiflorum (Plant) Rel Props:Reference:ISBN:9770972795006