Axinisothiocyanate G
| Internal ID | ea7eceff-f1b3-49c0-a02a-8d3a377d0ac3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (2R,4aS,5S,8S)-5-isothiocyanato-2,5-dimethyl-8-propan-2-yl-4,6,7,8-tetrahydro-3H-naphthalene-2,4a-diol |
| SMILES (Canonical) | CC(C)C1CCC(C2(C1=CC(CC2)(C)O)O)(C)N=C=S |
| SMILES (Isomeric) | CC(C)[C@@H]1CC[C@]([C@]2(C1=C[C@](CC2)(C)O)O)(C)N=C=S |
| InChI | InChI=1S/C16H25NO2S/c1-11(2)12-5-6-15(4,17-10-20)16(19)8-7-14(3,18)9-13(12)16/h9,11-12,18-19H,5-8H2,1-4H3/t12-,14+,15-,16-/m0/s1 |
| InChI Key | GNODDEQSJFIPCL-UKMLZYKCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H25NO2S |
| Molecular Weight | 295.40 g/mol |
| Exact Mass | 295.16060021 g/mol |
| Topological Polar Surface Area (TPSA) | 84.90 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.12 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| Axinisothiocyanic acid g |
| RefChem:115842 |
| (2R,4aS,5S,8S)-5-isothiocyanato-2,5-dimethyl-8-propan-2-yl-4,6,7,8-tetrahydro-3H-naphthalene-2,4a-diol |
| 1015475-81-6 |
| CHEMBL464857 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | + | 0.7330 | 73.30% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4732 | 47.32% |
| OATP2B1 inhibitior | - | 0.8509 | 85.09% |
| OATP1B1 inhibitior | + | 0.9494 | 94.94% |
| OATP1B3 inhibitior | + | 0.9538 | 95.38% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.8820 | 88.20% |
| P-glycoprotein inhibitior | - | 0.9197 | 91.97% |
| P-glycoprotein substrate | - | 0.7185 | 71.85% |
| CYP3A4 substrate | + | 0.5275 | 52.75% |
| CYP2C9 substrate | - | 0.5618 | 56.18% |
| CYP2D6 substrate | - | 0.7437 | 74.37% |
| CYP3A4 inhibition | - | 0.8561 | 85.61% |
| CYP2C9 inhibition | - | 0.7660 | 76.60% |
| CYP2C19 inhibition | - | 0.6125 | 61.25% |
| CYP2D6 inhibition | - | 0.8440 | 84.40% |
| CYP1A2 inhibition | - | 0.7531 | 75.31% |
| CYP2C8 inhibition | - | 0.8612 | 86.12% |
| CYP inhibitory promiscuity | + | 0.6604 | 66.04% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5672 | 56.72% |
| Eye corrosion | - | 0.9787 | 97.87% |
| Eye irritation | - | 0.8682 | 86.82% |
| Skin irritation | - | 0.6654 | 66.54% |
| Skin corrosion | - | 0.9022 | 90.22% |
| Ames mutagenesis | - | 0.5170 | 51.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5625 | 56.25% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6847 | 68.47% |
| skin sensitisation | - | 0.7123 | 71.23% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7716 | 77.16% |
| Acute Oral Toxicity (c) | III | 0.6317 | 63.17% |
| Estrogen receptor binding | - | 0.6159 | 61.59% |
| Androgen receptor binding | + | 0.5326 | 53.26% |
| Thyroid receptor binding | + | 0.6764 | 67.64% |
| Glucocorticoid receptor binding | - | 0.4932 | 49.32% |
| Aromatase binding | + | 0.5941 | 59.41% |
| PPAR gamma | - | 0.7997 | 79.97% |
| Honey bee toxicity | - | 0.8918 | 89.18% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9726 | 97.26% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.87% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.97% | 91.49% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.72% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.06% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.94% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.08% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.06% | 94.45% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.79% | 98.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.21% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.60% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.01% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.98% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.82% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.62% | 95.93% |
| CHEMBL4072 | P07858 | Cathepsin B | 80.34% | 93.67% |
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.
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| There are no matching plants. |
| PubChem | 24862171 |
| LOTUS | LTS0067675 |
| wikiData | Q105012992 |