Berteroin
| Internal ID | e446ebaa-1733-4d6f-84e9-47fa658ced87 |
| Taxonomy | Organosulfur compounds > Isothiocyanates |
| IUPAC Name | 1-isothiocyanato-5-methylsulfanylpentane |
| SMILES (Canonical) | CSCCCCCN=C=S |
| SMILES (Isomeric) | CSCCCCCN=C=S |
| InChI | InChI=1S/C7H13NS2/c1-10-6-4-2-3-5-8-7-9/h2-6H2,1H3 |
| InChI Key | HBVIMVJTUQNSEP-UHFFFAOYSA-N |
| Popularity | 18 references in papers |
| Molecular Formula | C7H13NS2 |
| Molecular Weight | 175.30 g/mol |
| Exact Mass | 175.04894177 g/mol |
| Topological Polar Surface Area (TPSA) | 69.80 Ų |
| XlogP | 3.30 |
| 4430-42-6 |
| 5-Methylthiopentyl isothiocyanate |
| (5-Isothiocyanatopentyl)(methyl)sulfane |
| 1-isothiocyanato-5-methylsulfanylpentane |
| Pentane, 1-isothiocyanato-5-(methylthio)- |
| 5-(Methylthio)pentyl isothiocyanate |
| 0L0K74BW6T |
| CHEMBL3593947 |
| 1-isothiocyanato-5-(methylsulfanyl)pentane |
| Isothiocyanic acid, 5-(methylthio)pentyl ester |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL6007 | O75762 | Transient receptor potential cation channel subfamily A member 1 |
580 nM 500 nM 610 nM |
EC50 EC50 EC50 |
via Super-PRED
via Super-PRED via Super-PRED |
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 90.13% | 83.57% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.52% | 96.09% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 86.47% | 87.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.70% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.20% | 98.95% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 82.68% | 87.16% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Aurinia sinuata |
| Brassica napus |
| Erysimum cuspidatum |
| PubChem | 206037 |
| LOTUS | LTS0108378 |
| wikiData | Q27236919 |