1,2-bis(hydroxymethyl)-4-methoxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol
| Internal ID | 4d0fd853-57e7-423d-a3c1-7b8344fd1274 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | 1,2-bis(hydroxymethyl)-4-methoxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol |
| SMILES (Canonical) | CC1(CCCC2(C1C(C=C(C2(CO)O)CO)OC)C)C |
| SMILES (Isomeric) | CC1(CCCC2(C1C(C=C(C2(CO)O)CO)OC)C)C |
| InChI | InChI=1S/C16H28O4/c1-14(2)6-5-7-15(3)13(14)12(20-4)8-11(9-17)16(15,19)10-18/h8,12-13,17-19H,5-7,9-10H2,1-4H3 |
| InChI Key | ZPHNAEGQIWXWGS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H28O4 |
| Molecular Weight | 284.39 g/mol |
| Exact Mass | 284.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.49 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9376 | 93.76% |
| Caco-2 | + | 0.7008 | 70.08% |
| Blood Brain Barrier | + | 0.6885 | 68.85% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7110 | 71.10% |
| OATP2B1 inhibitior | - | 0.8530 | 85.30% |
| OATP1B1 inhibitior | + | 0.8514 | 85.14% |
| OATP1B3 inhibitior | + | 0.8216 | 82.16% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5858 | 58.58% |
| BSEP inhibitior | - | 0.8581 | 85.81% |
| P-glycoprotein inhibitior | - | 0.9246 | 92.46% |
| P-glycoprotein substrate | - | 0.8892 | 88.92% |
| CYP3A4 substrate | + | 0.5823 | 58.23% |
| CYP2C9 substrate | - | 0.5701 | 57.01% |
| CYP2D6 substrate | - | 0.7946 | 79.46% |
| CYP3A4 inhibition | - | 0.8975 | 89.75% |
| CYP2C9 inhibition | - | 0.7764 | 77.64% |
| CYP2C19 inhibition | - | 0.7604 | 76.04% |
| CYP2D6 inhibition | - | 0.9350 | 93.50% |
| CYP1A2 inhibition | - | 0.8425 | 84.25% |
| CYP2C8 inhibition | - | 0.8322 | 83.22% |
| CYP inhibitory promiscuity | - | 0.9446 | 94.46% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7350 | 73.50% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.8257 | 82.57% |
| Skin irritation | - | 0.7045 | 70.45% |
| Skin corrosion | - | 0.9584 | 95.84% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4639 | 46.39% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5462 | 54.62% |
| skin sensitisation | - | 0.8159 | 81.59% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6143 | 61.43% |
| Acute Oral Toxicity (c) | III | 0.6310 | 63.10% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.5591 | 55.91% |
| Thyroid receptor binding | + | 0.5648 | 56.48% |
| Glucocorticoid receptor binding | - | 0.4736 | 47.36% |
| Aromatase binding | + | 0.5738 | 57.38% |
| PPAR gamma | - | 0.7261 | 72.61% |
| Honey bee toxicity | - | 0.8353 | 83.53% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9182 | 91.82% |
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 | 96.44% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.82% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.64% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.64% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.72% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.14% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.67% | 93.99% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.47% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.95% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.94% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.17% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.74% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75068992 |
| LOTUS | LTS0058056 |
| wikiData | Q104202653 |