Hypoxylan B
| Internal ID | 9478a1ec-e081-44c2-97d2-46943eff22a8 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | 2-[(8S)-3-methoxy-8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]propan-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O2/c1-10-5-4-6-12-7-15(17-3)14(8-13(10)12)11(2)9-16/h7-8,10-11,16H,4-6,9H2,1-3H3/t10-,11?/m0/s1 |
| InChI Key | WXZZUVOODPQACK-VUWPPUDQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H22O2 |
| Molecular Weight | 234.33 g/mol |
| Exact Mass | 234.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.23 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9251 | 92.51% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7451 | 74.51% |
| OATP2B1 inhibitior | - | 0.8543 | 85.43% |
| OATP1B1 inhibitior | + | 0.9199 | 91.99% |
| OATP1B3 inhibitior | + | 0.8620 | 86.20% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.8519 | 85.19% |
| P-glycoprotein inhibitior | - | 0.9085 | 90.85% |
| P-glycoprotein substrate | - | 0.6219 | 62.19% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.5918 | 59.18% |
| CYP2D6 substrate | + | 0.4556 | 45.56% |
| CYP3A4 inhibition | - | 0.8672 | 86.72% |
| CYP2C9 inhibition | - | 0.7316 | 73.16% |
| CYP2C19 inhibition | + | 0.5327 | 53.27% |
| CYP2D6 inhibition | - | 0.9254 | 92.54% |
| CYP1A2 inhibition | + | 0.9218 | 92.18% |
| CYP2C8 inhibition | - | 0.8424 | 84.24% |
| CYP inhibitory promiscuity | - | 0.7152 | 71.52% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7631 | 76.31% |
| Carcinogenicity (trinary) | Non-required | 0.6885 | 68.85% |
| Eye corrosion | - | 0.9640 | 96.40% |
| Eye irritation | - | 0.7755 | 77.55% |
| Skin irritation | - | 0.7491 | 74.91% |
| Skin corrosion | - | 0.9117 | 91.17% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7550 | 75.50% |
| Micronuclear | - | 0.9241 | 92.41% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.5579 | 55.79% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8450 | 84.50% |
| Acute Oral Toxicity (c) | III | 0.5783 | 57.83% |
| Estrogen receptor binding | - | 0.7163 | 71.63% |
| Androgen receptor binding | - | 0.7864 | 78.64% |
| Thyroid receptor binding | + | 0.6791 | 67.91% |
| Glucocorticoid receptor binding | - | 0.7374 | 73.74% |
| Aromatase binding | - | 0.8648 | 86.48% |
| PPAR gamma | - | 0.7223 | 72.23% |
| Honey bee toxicity | - | 0.9278 | 92.78% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6949 | 69.49% |
| Fish aquatic toxicity | + | 0.9395 | 93.95% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.36% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.04% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.46% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.15% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.07% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.65% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.37% | 95.89% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 87.92% | 99.18% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.00% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.40% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.56% | 92.94% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 85.20% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.36% | 95.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.19% | 93.18% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.95% | 89.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.41% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.49% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.66% | 90.71% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.01% | 89.50% |
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 | 122390638 |
| LOTUS | LTS0134129 |
| wikiData | Q77512605 |