Ajoene
PubChem CID: 5386591
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| Compound Synonyms | Ajoene, (E)-Ajoene, 92285-01-3, 92284-99-6, Ajoene, (E)-, E-Ajoene, NSC614554, (E)-1-(prop-2-enyldisulfanyl)-3-prop-2-enylsulfinylprop-1-ene, NSC-614554, W36UK64JYA, CHEMBL122890, CHEBI:80708, Disulfide, 2-propen-1-yl (1E)-3-(2-propen-1-ylsulfinyl)-1-propen-1-yl, 4,5,9-Trithiadodeca-1,6,11-triene 9-oxide, Disulfide, 2-propenyl 3-(2-propenylsulfinyl)-1-propenyl, Ajoene (not validated), Disulfide, 2-propenyl (1E)-3-(2-propenylsulfinyl)-1-propenyl, Disulfide, 2-propenyl 3-(2-propenylsulfinyl)-1-propenyl, (E)-, E/Z Ajoene (~20per cent in Ethyl Acetate), trans-Ajoene, CIS-4,5,9-TRITHIADODECA-1,6,11-TRIENE-9-, 2-Propen-1-yl[3-(2-propen-1-ylsulfinyl)-1-propen-1-yl] disulfide, Disulfide, 2-propen-1-yl [3-(2-propen-1-ylsulfinyl)-1-propen-1-yl], E- Ajoene (~20% in Ethyl Acetate), UNII-W36UK64JYA, NSC 614554, UNII-99A0041VG8, Ajoene, trans-, 2-Propen-1-yl [3-(2-propen-1-ylsulfinyl)-1-propen-1-yl]disulfide, 2-Propenyl 3-(2-propenylsulfinyl)-1-propenyl disulfide, Acuagel, Adjoen, Ajoene, 2-Propenyl-3-(2-propenylsulfinyl)-1-propenyl disulfide, SCHEMBL465526, AJOENE (E)-FORM [MI], IXELFRRANAOWSF-FNORWQNLSA-N, DTXSID501318485, BDBM50240785, AKOS040754739, AKOS040755267, 99A0041VG8, HY-106784A, DA-69163, DA-70655, HY-106784, CS-0026551, CS-0173650, Q338762, (E)-1-(allyldisulfanyl)-3-allylsulfinyl-prop-1-ene, (e,z)-4,5,9-trithiadodeca-1,6,11-triene 9-oxide, (E)-1-allyl-2-(3-(allylsulfinyl)prop-1-enyl)disulfane, (E)-1-Allyldisulfanyl-3-(prop-2-ene-1-sulfinyl)-propene, (E)-1-Allyl-2-(3-(allylsulfinyl)prop-1-en-1-yl)disulfane |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 86.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | C=CCSS/C=C/CS=O)CC=C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Sulfoxides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 199.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00390, P28593, P35354, n.a., P54292, P25084 |
| Iupac Name | (E)-1-(prop-2-enyldisulfanyl)-3-prop-2-enylsulfinylprop-1-ene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Target Id | NPT31 |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H14OS3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IXELFRRANAOWSF-FNORWQNLSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.445 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.613 |
| Synonyms | ajoene, ajoene (4,5,9-trithiadodeca-1,6,11-triene-9-oxide) |
| Esol Class | Very soluble |
| Functional Groups | C/C=C/SSC, C=CC, CS(C)=O |
| Compound Name | Ajoene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.021 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.021 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 234.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.8426481999999997 |
| Inchi | InChI=1S/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5+ |
| Smiles | C=CCSS/C=C/CS(=O)CC=C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Allium Schoenoprasum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11237191 - 3. Outgoing r'ship
FOUND_INto/from Allium Victorialis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11237191