10alpha,11-Dihydroxyamorph-4-ene
| Internal ID | 3abae83f-9409-415a-8449-c7ce3a956ff1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,4S,4aS,8aS)-4-(2-hydroxypropan-2-yl)-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O2/c1-10-5-6-13-11(9-10)12(14(2,3)16)7-8-15(13,4)17/h9,11-13,16-17H,5-8H2,1-4H3/t11-,12-,13-,15+/m0/s1 |
| InChI Key | XOUUSQWJTXEKIT-PWNZVWSESA-N |
| Popularity | 2 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 | 1.90 |
| Atomic LogP (AlogP) | 2.89 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 10alpha,11-Dihydroxyamorph-4-ene |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8376 | 83.76% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5542 | 55.42% |
| OATP2B1 inhibitior | - | 0.8495 | 84.95% |
| OATP1B1 inhibitior | + | 0.9378 | 93.78% |
| OATP1B3 inhibitior | + | 0.9630 | 96.30% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.8909 | 89.09% |
| P-glycoprotein inhibitior | - | 0.9460 | 94.60% |
| P-glycoprotein substrate | - | 0.8417 | 84.17% |
| CYP3A4 substrate | + | 0.5971 | 59.71% |
| CYP2C9 substrate | - | 0.5471 | 54.71% |
| CYP2D6 substrate | - | 0.7267 | 72.67% |
| CYP3A4 inhibition | - | 0.8014 | 80.14% |
| CYP2C9 inhibition | - | 0.8348 | 83.48% |
| CYP2C19 inhibition | - | 0.6826 | 68.26% |
| CYP2D6 inhibition | - | 0.9325 | 93.25% |
| CYP1A2 inhibition | - | 0.8010 | 80.10% |
| CYP2C8 inhibition | - | 0.6927 | 69.27% |
| CYP inhibitory promiscuity | - | 0.7844 | 78.44% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5813 | 58.13% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.8276 | 82.76% |
| Skin irritation | - | 0.5171 | 51.71% |
| Skin corrosion | - | 0.9682 | 96.82% |
| Ames mutagenesis | - | 0.8470 | 84.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.6298 | 62.98% |
| skin sensitisation | + | 0.6892 | 68.92% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7376 | 73.76% |
| Acute Oral Toxicity (c) | III | 0.8626 | 86.26% |
| Estrogen receptor binding | - | 0.5841 | 58.41% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.6188 | 61.88% |
| Aromatase binding | - | 0.8142 | 81.42% |
| PPAR gamma | - | 0.7430 | 74.30% |
| Honey bee toxicity | - | 0.9211 | 92.11% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9695 | 96.95% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.06% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.48% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.72% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.39% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.33% | 92.94% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.82% | 96.43% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.60% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.01% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.04% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.95% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.15% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16109852 |
| LOTUS | LTS0057240 |
| wikiData | Q77495100 |