Gentiside B
PubChem CID: 46229236
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| Compound Synonyms | Gentiside B, [(20S)-20-methyldocosyl] 2,3-dihydroxybenzoate, 1225022-67-2, ((20S)-20-methyldocosyl) 2,3-dihydroxybenzoate, CHEMBL592173, HY-N9096, AKOS040761777, CS-0158690 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 467.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(20S)-20-methyldocosyl] 2,3-dihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 12.9 |
| Molecular Formula | C30H52O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FIEXPCXAWNKDMT-SANMLTNESA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -4.7 |
| Rotatable Bond Count | 23.0 |
| Logd | 4.69 |
| Compound Name | Gentiside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.387 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 476.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.516488635294118 |
| Inchi | InChI=1S/C30H52O4/c1-3-26(2)22-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-25-34-30(33)27-23-21-24-28(31)29(27)32/h21,23-24,26,31-32H,3-20,22,25H2,1-2H3/t26-/m0/s1 |
| Smiles | CC[C@H](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:cmaup_ingredients;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