7-(hydroxymethyl)-4-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol
| Internal ID | 3c583992-c310-4807-a407-0dffa2127d19 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 7-(hydroxymethyl)-4-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O2/c1-10(2)13-5-4-11(3)15(17)7-6-12(9-16)8-14(13)15/h8,10-11,13-14,16-17H,4-7,9H2,1-3H3 |
| InChI Key | HMMDOUGSSLPXAX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H26O2 |
| Molecular Weight | 238.37 g/mol |
| Exact Mass | 238.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.75 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.8835 | 88.35% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5844 | 58.44% |
| OATP2B1 inhibitior | - | 0.8495 | 84.95% |
| OATP1B1 inhibitior | + | 0.9254 | 92.54% |
| OATP1B3 inhibitior | + | 0.9607 | 96.07% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6135 | 61.35% |
| BSEP inhibitior | - | 0.9094 | 90.94% |
| P-glycoprotein inhibitior | - | 0.9485 | 94.85% |
| P-glycoprotein substrate | - | 0.7125 | 71.25% |
| CYP3A4 substrate | - | 0.5183 | 51.83% |
| CYP2C9 substrate | - | 0.7534 | 75.34% |
| CYP2D6 substrate | - | 0.7552 | 75.52% |
| CYP3A4 inhibition | - | 0.7176 | 71.76% |
| CYP2C9 inhibition | - | 0.8824 | 88.24% |
| CYP2C19 inhibition | - | 0.8504 | 85.04% |
| CYP2D6 inhibition | - | 0.9226 | 92.26% |
| CYP1A2 inhibition | - | 0.8451 | 84.51% |
| CYP2C8 inhibition | - | 0.9183 | 91.83% |
| CYP inhibitory promiscuity | - | 0.6747 | 67.47% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6668 | 66.68% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.7151 | 71.51% |
| Skin irritation | - | 0.6712 | 67.12% |
| Skin corrosion | - | 0.9730 | 97.30% |
| Ames mutagenesis | - | 0.7770 | 77.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5190 | 51.90% |
| skin sensitisation | - | 0.5535 | 55.35% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8910 | 89.10% |
| Acute Oral Toxicity (c) | III | 0.8242 | 82.42% |
| Estrogen receptor binding | - | 0.6287 | 62.87% |
| Androgen receptor binding | - | 0.5762 | 57.62% |
| Thyroid receptor binding | - | 0.5106 | 51.06% |
| Glucocorticoid receptor binding | + | 0.6145 | 61.45% |
| Aromatase binding | - | 0.6484 | 64.84% |
| PPAR gamma | - | 0.8604 | 86.04% |
| Honey bee toxicity | - | 0.9499 | 94.99% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9638 | 96.38% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.36% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.15% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.72% | 91.11% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.61% | 93.67% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.10% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.00% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.01% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.93% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.76% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.50% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.20% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.58% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162849494 |
| LOTUS | LTS0152211 |
| wikiData | Q104168001 |