Soyacerebroside I
PubChem CID: 11104507
Connections displayed (default: 10).
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| Compound Synonyms | Soyacerebroside I, 114297-20-0, OVF1RF8S49, GLUCOSYL CERAMIDE, SOYACEREBROSIDE I-, (2R)-2-Hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide, UNII-OVF1RF8S49, SoyacerebrosideI, 1-O-Glucopyranosyl-2-N-(2'-hydroxypalmitoyl)octadecasphinga-4,8-dienine, 115074-93-6, CHEMBL4203036, CHEBI:142276, CHEBI:189690, DTXSID401316286, Hexadecanamide, N-(1-((beta-D-glucopyranosyloxy)methyl)-2-hydroxy-3,7-heptadecadienyl)-2-hydroxy-, (1S-(1R*(S*),2S*,3E,7E))-, HY-N1228, AKOS040760717, DA-77951, FS-10165, CS-0016615, (2S,3R,4E,8E)-1-O-.BETA.-D-GLUCOPYRANOSYL-3-HYDROXY-2-(2'R-HYDROXYPALMITOYLAMINO)-4,8-OCTADECADIENE, (2S,3R,4E,8E)-1-O-beta-D-GLUCOPYRANOSYL-3-HYDROXY-2-(2'R-HYDROXYPALMITOYLAMINO)-4,8-OCTADECADIENE, HEXADECANAMIDE, N-((1S,2R,3E,7E)-1-((.BETA.-D-GLUCOPYRANOSYLOXY)METHYL)-2-HYDROXY-3,7-HEPTADECADIEN-1-YL)-2-HYDROXY-, (2R)-, HEXADECANAMIDE, N-((1S,2R,3E,7E)-1-((beta-D-GLUCOPYRANOSYLOXY)METHYL)-2-HYDROXY-3,7-HEPTADECADIEN-1-YL)-2-HYDROXY-, (2R)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Neutral glycosphingolipids |
| Deep Smiles | CCCCCCCCCCCCCC[C@H]C=O)N[C@H][C@@H]/C=C/CC/C=C/CCCCCCCCC)))))))))))))))O))CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))O |
| Heavy Atom Count | 50.0 |
| Classyfire Class | Sphingolipids |
| Scaffold Graph Node Level | C1CCOCC1 |
| Classyfire Subclass | Glycosphingolipids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 857.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H75NO9 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HOMYIYLRRDTKAA-HIMJKWBMSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.875 |
| Logs | -2.459 |
| Rotatable Bond Count | 32.0 |
| Logd | 4.841 |
| Synonyms | soya-cerebroside i, soyacerebroside i |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C/C, CNC(C)=O, CO, CO[C@@H](C)OC |
| Compound Name | Soyacerebroside I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 713.544 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 713.544 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 714.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Esol | -8.410935599999997 |
| Inchi | InChI=1S/C40H75NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,26,28,32-38,40,42-47H,3-18,21-25,27,29-31H2,1-2H3,(H,41,48)/b20-19+,28-26+/t32-,33+,34+,35+,36+,37-,38+,40+/m0/s1 |
| Smiles | CCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CC/C=C/CCCCCCCCC)O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Sphingolipids |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15283458 - 2. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aniba Megaphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Berberis Integerrima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Elephantopus Angustifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Reference:ISBN:9788185042145 - 7. Outgoing r'ship
FOUND_INto/from Herbertus Sakuraii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Isoplexis Sceptrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Libocedrus Decurrens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Loranthus Parasiticus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Sarcocephalus Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Sauromatum Giganteum (Plant) Rel Props:Source_db:cmaup_ingredients