(3S,5S)-[6]-Gingerdiol
PubChem CID: 15839040
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| Compound Synonyms | (3S,5S)-[6]-Gingerdiol, CHEMBL2071441, AKOS040762924, 143615-76-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CCCCC[C@@H]C[C@H]CCcccccc6)OC)))O)))))))O)))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 259.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3S,5S)-1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H28O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QYXKQNMJTHPKBP-GJZGRUSLSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6470588235294118 |
| Logs | -3.368 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.239 |
| Synonyms | [6]-gingerdiol, gingerdiol, (6)-, {6}-ginger diol |
| Esol Class | Soluble |
| Functional Groups | CO, cO, cOC |
| Compound Name | (3S,5S)-[6]-Gingerdiol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 296.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 296.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.289251971428571 |
| Inchi | InChI=1S/C17H28O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14-15,18-20H,3-7,9,12H2,1-2H3/t14-,15-/m0/s1 |
| Smiles | CCCCC[C@@H](C[C@H](CCC1=CC(=C(C=C1)O)OC)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Aframomum Melegueta (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all