(+)-(1R,5R,6R,7R,10R)-Cadinan-4(11)-Ene-1,5,12-Triol
| Internal ID | bcbf8cca-b7fb-4f29-8333-44952a8aa26f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,4aR,5R,8R,8aR)-8-(2-hydroxypropan-2-yl)-5-methyl-2-methylidene-1,3,4,5,6,7,8,8a-octahydronaphthalene-1,4a-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O3/c1-9-7-8-15(18)10(2)5-6-11(14(3,4)17)12(15)13(9)16/h10-13,16-18H,1,5-8H2,2-4H3/t10-,11-,12-,13+,15-/m1/s1 |
| InChI Key | QKNTUHOWMWQXOD-XLFUENPSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H26O3 |
| Molecular Weight | 254.36 g/mol |
| Exact Mass | 254.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.86 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| (+)-(1R,5R,6R,7R,10R)-cadinan-4(11)-ene-1,5,12-triol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | + | 0.5573 | 55.73% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4670 | 46.70% |
| OATP2B1 inhibitior | - | 0.8507 | 85.07% |
| OATP1B1 inhibitior | + | 0.9239 | 92.39% |
| OATP1B3 inhibitior | + | 0.8176 | 81.76% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.9416 | 94.16% |
| P-glycoprotein inhibitior | - | 0.9327 | 93.27% |
| P-glycoprotein substrate | - | 0.8215 | 82.15% |
| CYP3A4 substrate | + | 0.5414 | 54.14% |
| CYP2C9 substrate | - | 0.7574 | 75.74% |
| CYP2D6 substrate | - | 0.7094 | 70.94% |
| CYP3A4 inhibition | - | 0.7273 | 72.73% |
| CYP2C9 inhibition | - | 0.7835 | 78.35% |
| CYP2C19 inhibition | - | 0.7261 | 72.61% |
| CYP2D6 inhibition | - | 0.9412 | 94.12% |
| CYP1A2 inhibition | - | 0.8450 | 84.50% |
| CYP2C8 inhibition | - | 0.7933 | 79.33% |
| CYP inhibitory promiscuity | - | 0.7883 | 78.83% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5946 | 59.46% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.7215 | 72.15% |
| Skin irritation | + | 0.5122 | 51.22% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6269 | 62.69% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.6126 | 61.26% |
| skin sensitisation | - | 0.5330 | 53.30% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7581 | 75.81% |
| Acute Oral Toxicity (c) | I | 0.7675 | 76.75% |
| Estrogen receptor binding | - | 0.5883 | 58.83% |
| Androgen receptor binding | - | 0.5901 | 59.01% |
| Thyroid receptor binding | - | 0.5271 | 52.71% |
| Glucocorticoid receptor binding | - | 0.4695 | 46.95% |
| Aromatase binding | - | 0.6028 | 60.28% |
| PPAR gamma | - | 0.7914 | 79.14% |
| Honey bee toxicity | - | 0.9194 | 91.94% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9920 | 99.20% |
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 | 98.27% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.71% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.82% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.27% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.92% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.77% | 96.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.58% | 90.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.86% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.82% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.16% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21589753 |
| LOTUS | LTS0164717 |
| wikiData | Q77494314 |