Hydroxy-(8-methylundec-2-en-6-yl)-oxo-sulfanylidene-lambda6-sulfane
| Internal ID | 0a118b2b-120f-4b8b-9413-747d593215aa |
| Taxonomy | Organosulfur compounds |
| IUPAC Name | hydroxy-(8-methylundec-2-en-6-yl)-oxo-sulfanylidene-lambda6-sulfane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H24O2S2/c1-4-6-7-9-12(16(13,14)15)10-11(3)8-5-2/h4,6,11-12H,5,7-10H2,1-3H3,(H,13,14,15) |
| InChI Key | QIHFPNVMYJAWBK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H24O2S2 |
| Molecular Weight | 264.50 g/mol |
| Exact Mass | 264.12177235 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 3.76 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9464 | 94.64% |
| Caco-2 | + | 0.9011 | 90.11% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.3692 | 36.92% |
| OATP2B1 inhibitior | - | 0.8418 | 84.18% |
| OATP1B1 inhibitior | + | 0.8451 | 84.51% |
| OATP1B3 inhibitior | + | 0.9344 | 93.44% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7502 | 75.02% |
| P-glycoprotein inhibitior | - | 0.9574 | 95.74% |
| P-glycoprotein substrate | - | 0.7796 | 77.96% |
| CYP3A4 substrate | - | 0.5468 | 54.68% |
| CYP2C9 substrate | + | 0.6063 | 60.63% |
| CYP2D6 substrate | - | 0.8112 | 81.12% |
| CYP3A4 inhibition | - | 0.9492 | 94.92% |
| CYP2C9 inhibition | - | 0.7618 | 76.18% |
| CYP2C19 inhibition | - | 0.6503 | 65.03% |
| CYP2D6 inhibition | - | 0.8792 | 87.92% |
| CYP1A2 inhibition | - | 0.6700 | 67.00% |
| CYP2C8 inhibition | - | 0.9671 | 96.71% |
| CYP inhibitory promiscuity | - | 0.7377 | 73.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6196 | 61.96% |
| Carcinogenicity (trinary) | Non-required | 0.6763 | 67.63% |
| Eye corrosion | - | 0.6833 | 68.33% |
| Eye irritation | - | 0.9331 | 93.31% |
| Skin irritation | - | 0.6387 | 63.87% |
| Skin corrosion | + | 0.6196 | 61.96% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5497 | 54.97% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5305 | 53.05% |
| skin sensitisation | + | 0.5127 | 51.27% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.4868 | 48.68% |
| Acute Oral Toxicity (c) | III | 0.6597 | 65.97% |
| Estrogen receptor binding | - | 0.8229 | 82.29% |
| Androgen receptor binding | - | 0.8119 | 81.19% |
| Thyroid receptor binding | - | 0.5618 | 56.18% |
| Glucocorticoid receptor binding | - | 0.7176 | 71.76% |
| Aromatase binding | - | 0.8721 | 87.21% |
| PPAR gamma | + | 0.5394 | 53.94% |
| Honey bee toxicity | - | 0.8828 | 88.28% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9924 | 99.24% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.14% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.62% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.79% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.52% | 96.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.32% | 96.61% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.20% | 94.73% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.01% | 93.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.48% | 95.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.29% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.18% | 96.90% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.98% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.56% | 90.71% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.38% | 98.75% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.34% | 92.86% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.24% | 89.34% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 80.08% | 95.69% |
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 | 73837200 |
| LOTUS | LTS0170576 |
| wikiData | Q105221384 |