Gentiside A
PubChem CID: 46229235
Connections displayed (default: 10).
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| Compound Synonyms | Gentiside A, CHEMBL592172, 20-methylhenicosyl 2,3-dihydroxybenzoate |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 451.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 20-methylhenicosyl 2,3-dihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 13.7 |
| Molecular Formula | C29H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XHAJOICBJURAOT-UHFFFAOYSA-N |
| Fcsp3 | 0.7586206896551724 |
| Logs | -4.798 |
| Rotatable Bond Count | 22.0 |
| Logd | 4.492 |
| Compound Name | Gentiside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 462.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.041278454545456 |
| Inchi | InChI=1S/C29H50O4/c1-25(2)21-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-24-33-29(32)26-22-20-23-27(30)28(26)31/h20,22-23,25,30-31H,3-19,21,24H2,1-2H3 |
| Smiles | CC(C)CCCCCCCCCCCCCCCCCCCOC(=O)C1=C(C(=CC=C1)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abies Pinsapo (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aglaia Argentea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Alstonia Spatulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Antirrhinum Majus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Artemisia Campestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Erythrina Senegalensis (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Podocarpus Hallii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Sphenoclea Zeylanica (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Strychnos Aculeata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all