Shogaol
PubChem CID: 5281794
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| Compound Synonyms | 6-Shogaol, Shogaol, 555-66-8, [6]-Shogaol, enexasogaol, (6)-Shogaol, 23513-13-5, Trans-6-Shogaol, (E)-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one, 1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one, Shogaol (6-Shogaol), CCRIS 2038, UNII-83DNB5FIRF, 83DNB5FIRF, 4-DECEN-3-ONE, 1-(4-HYDROXY-3-METHOXYPHENYL)-, CHEBI:10138, NSC-752389, CHEMBL25948, 1-(4-Hydroxy-3-methoxyphenyl)-4-decen-3-one, 4-Decen-3-one, 1-(4-hydroxy-3-methoxyphenyl)-, (E), 6-Shogaol (constituent of ginger) [DSC], (E)-1-(4-Hydroxy-3- methoxyphenyl)dec-4-en-3-one, NSC 752389, (4E)-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one, MFCD01736094, [6]-Shogaol, 6-Shogaol, trans-6-Shogaol, (E)-[6]-Shogaol, Shogaol (Standard), ENEXASOGAOL [INN], SCHEMBL49054, GTPL9773, MEGxp0_001217, Shogaol, >=90% (HPLC), ACon1_001190, 4-Decen-3-one, 1-(4-hydroxy-3-methoxyphenyl)-, (4E)-, [6]-Shogaol, analytical standard, DTXSID301336611, GLXC-02993, 6-Shogaol (constituent of ginger), BDBM50237536, BDBM50240419, HY-14616R, NSC752389, AKOS015888385, CCG-267210, CS-6175, FS42771, NCGC00169591-01, NCGC00169591-02, AC-34334, AS-55975, DA-49950, HY-14616, H1771, NS00097161, S9043, 4-Decen-3-one, 1-(4-hydroxy-3-methoxyphenyl), Q2746448, BRD-K23331196-001-01-9, (E)-1-(4-Hydroxy-3-methoxy-phenyl)-dec-4-en-3-one, [(E)-1-(4-hydroxy-3-methoxyphenyl)-dec-4-en-3-one], 1-(4-Hydroxy-3-methoxyphenyl)-4-dodecen-3-one, 9CI |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CCCCC/C=C/C=O)CCcccccc6)OC)))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 299.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P08684, P10635, P09917, P08908, n.a., Q6RI86, Q8NER1, P05067, P10636, P22303, P06276, P09960, P05177, P20813, P10632, P11712, P11509, P05181, P33261, Q96P20 |
| Iupac Name | (E)-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one |
| Prediction Hob | 0.0 |
| Class | Phenols |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT109, NPT570, NPT92, NPT472, NPT2520, NPT208, NPT627, NPT628, NPT212, NPT240, NPT110, NPT241, NPT213 |
| Xlogp | 3.7 |
| Superclass | Benzenoids |
| Subclass | Methoxyphenols |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H24O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OQWKEEOHDMUXEO-BQYQJAHWSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4705882352941176 |
| Logs | -3.633 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.452 |
| Synonyms | 1-(4-Hydroxy-3-methoxyphenyl)-4-dodecen-3-one, 9ci, 6-shogaol, [6]-shogaol, shogaol, shogaol,(6)-, shogaols |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C(C)=O, cO, cOC |
| Compound Name | Shogaol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 276.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 276.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.6952312 |
| Inchi | InChI=1S/C17H24O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-8,10,12-13,19H,3-6,9,11H2,1-2H3/b8-7+ |
| Smiles | CCCCC/C=C/C(=O)CCC1=CC(=C(C=C1)O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Shogaols |
- 1. Outgoing r'ship
FOUND_INto/from Aframomum Melegueta (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1554 - 2. Outgoing r'ship
FOUND_INto/from Armoracia Rusticana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Chaenomeles Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Impatiens Balsamina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Lindera Triloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Sambucus Williamsii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Securinega Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Zingiber Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all