(10)-Shogaol
PubChem CID: 6442612
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 10-Shogaol, 36752-54-2, [10]-Shogaol, (10)-Shogaol, (E)-1-(4-hydroxy-3-methoxyphenyl)tetradec-4-en-3-one, trans-(10)-Shogaol, (E)-(10)-Shogaol, UP39BHE708, UNII-UP39BHE708, CHEMBL24226, 4-Tetradecen-3-one, 1-(4-hydroxy-3-methoxyphenyl)-, 10-Shogaol (constituent of ginger) [DSC], 104186-05-2, 4-Tetradecen-3-one, 1-(4-hydroxy-3-methoxyphenyl)-, (4E)-, DTXSID40873730, (4E)-1-(4-Hydroxy-3-methoxyphenyl)-4-tetradecen-3-one, trans-[10]-Shogaol, (E)-1-(4-hydroxy-3-methoxy-phenyl)tetradec-4-en-3-one, [10]-Shogaol (Standard), MEGxp0_001221, SCHEMBL4885150, SCHEMBL4885163, ACon1_001059, HY-N2434R, CHEBI:192883, FADFGCOCHHNRHF-VAWYXSNFSA-N, DTXCID101011954, HY-N2434, MSK40215, 10-Shogaol (constituent of ginger), BDBM50317423, MFCD00916692, ZB1863, AKOS030530375, NCGC00169717-01, NCGC00169717-02, AC-34350, DA-59829, FS145198, MS-25013, CS-0022652, 1-(4-Hydroxy-3-methoxyphenyl)-4-tetradecen-3-one, BRD-K70733829-001-01-3, Q27291178, (4e)-1-(4-hydroxy-3-methoxyphenyl)tetradec-4-en-3-one, (E)-1-(4-Hydroxy-3-methoxy-phenyl)-tetradec-4-en-3-one, (e)-1-(4-hydroxy-3-methoxyphenyl) tetradec-4-ene-3-one, NCGC00169717-02!(E)-1-(4-hydroxy-3-methoxyphenyl)tetradec-4-en-3-one, 10-Shogaol(10)-Shogaol, trans-(10)-Shogaol, (E)-1-(4-hydroxy-3-methoxyphenyl)tetradec-4-en-3-one |
|---|---|
| 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 |
| Np Classifier Class | Catechols with side chains |
| Deep Smiles | CCCCCCCCC/C=C/C=O)CCcccccc6)OC)))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Phenols |
| Description | Isolated from ginger (Zingiber officinale) [DFC]. [10]-Shogaol is found in ginger. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 351.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P08908, n.a. |
| Iupac Name | (E)-1-(4-hydroxy-3-methoxyphenyl)tetradec-4-en-3-one |
| Prediction Hob | 0.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT92 |
| Xlogp | 5.9 |
| Superclass | Benzenoids |
| Subclass | Phenols and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H32O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FADFGCOCHHNRHF-VAWYXSNFSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5714285714285714 |
| Logs | -4.8 |
| Rotatable Bond Count | 13.0 |
| Logd | 4.476 |
| Synonyms | [10]-Shogaol, 1-(4-Hydroxy-3-methoxyphenyl)-4-tetradecen-3-one, 10-Shogaol, CIS-10-SHOGAOL, (10)-Shogaol, trans-10-shogaol |
| Substituent Name | Shogaol, Methoxybenzene, Phenol ether, Anisole, Alkyl aryl ether, Alpha,beta-unsaturated ketone, Enone, Acryloyl-group, Ketone, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C(C)=O, cO, cOC |
| Compound Name | (10)-Shogaol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 332.5 |
| 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 | -5.109200799999999 |
| Inchi | InChI=1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-19(22)15-13-18-14-16-20(23)21(17-18)24-2/h11-12,14,16-17,23H,3-10,13,15H2,1-2H3/b12-11+ |
| Smiles | CCCCCCCCC/C=C/C(=O)CCC1=CC(=C(C=C1)O)OC |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Shogaols |
| Np Classifier Superclass | Aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all