Ocimumoside B
PubChem CID: 23643936
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | ocimumoside B, CHEMBL253127, [(2S)-2-tetradecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] octadecanoate, 956039-38-6 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 231.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2)CC1 |
| Np Classifier Class | Glycosyldiacylglycerols |
| Deep Smiles | CCCCCCCCCCCCCCCCCC=O)OC[C@@H]OC=O)CCCCCCCCCCCCC)))))))))))))))CO[C@@H]O[C@H]CO[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))[C@@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 62.0 |
| Classyfire Class | Glycerolipids |
| Scaffold Graph Node Level | C1CCC(COC2CCCCO2)OC1 |
| Classyfire Subclass | Glycosylglycerols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2S)-2-tetradecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] octadecanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C47H88O15 |
| Scaffold Graph Node Bond Level | C1CCC(COC2CCCCO2)OC1 |
| Inchi Key | LGYCXVJXWRPVSQ-PLEJJZNTSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 40.0 |
| Synonyms | ocimumosides b |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, CO, COC(C)=O, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | Ocimumoside B |
| Exact Mass | 892.612 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 892.612 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 893.2 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C47H88O15/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-38(49)57-32-35(60-39(50)30-28-26-24-22-19-14-12-10-8-6-4-2)33-58-46-45(56)43(54)41(52)37(62-46)34-59-47-44(55)42(53)40(51)36(31-48)61-47/h35-37,40-48,51-56H,3-34H2,1-2H3/t35-,36-,37-,40+,41+,42+,43+,44-,45-,46-,47+/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCCCCCCCC |
| 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 Adscendens (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Ocimum Africanum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Ocimum Album (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Ocimum Americanum (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Ocimum Campechianum (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Ocimum Canum (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Ocimum Carnosum (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Ocimum Caryophyllatum (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Ocimum Filamentosum (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Ocimum Gratissimum (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Ocimum Kilimandscharicum (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Ocimum Pilosum (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Ocimum Sanctum (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Ocimum Selloi (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Ocimum Tenuiflorum (Plant) Rel Props:Reference:ISBN:9770972795006 - 17. Outgoing r'ship
FOUND_INto/from Piper Sanctum (Plant) Rel Props:Reference: