15-Hydroxy-4beta,5-dihydrogen-alpha-cadinol
| Internal ID | c570a555-dc8d-4d0c-9435-5733c9c69fdc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,4S,4aS,6R,8aR)-6-(hydroxymethyl)-1-methyl-4-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol |
| SMILES (Canonical) | CC(C)C1CCC(C2C1CC(CC2)CO)(C)O |
| SMILES (Isomeric) | CC(C)[C@@H]1CC[C@@]([C@H]2[C@H]1C[C@@H](CC2)CO)(C)O |
| InChI | InChI=1S/C15H28O2/c1-10(2)12-6-7-15(3,17)14-5-4-11(9-16)8-13(12)14/h10-14,16-17H,4-9H2,1-3H3/t11-,12+,13+,14-,15-/m1/s1 |
| InChI Key | PIKNQLVNCPAHCA-GZBLMMOJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H28O2 |
| Molecular Weight | 240.38 g/mol |
| Exact Mass | 240.208930132 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.83 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.7095 | 70.95% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5517 | 55.17% |
| OATP2B1 inhibitior | - | 0.8488 | 84.88% |
| OATP1B1 inhibitior | + | 0.9314 | 93.14% |
| OATP1B3 inhibitior | + | 0.9057 | 90.57% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7042 | 70.42% |
| BSEP inhibitior | - | 0.8809 | 88.09% |
| P-glycoprotein inhibitior | - | 0.9249 | 92.49% |
| P-glycoprotein substrate | - | 0.7807 | 78.07% |
| CYP3A4 substrate | + | 0.5712 | 57.12% |
| CYP2C9 substrate | - | 0.6084 | 60.84% |
| CYP2D6 substrate | - | 0.7311 | 73.11% |
| CYP3A4 inhibition | - | 0.8589 | 85.89% |
| CYP2C9 inhibition | - | 0.7464 | 74.64% |
| CYP2C19 inhibition | - | 0.8084 | 80.84% |
| CYP2D6 inhibition | - | 0.9489 | 94.89% |
| CYP1A2 inhibition | - | 0.5773 | 57.73% |
| CYP2C8 inhibition | - | 0.8843 | 88.43% |
| CYP inhibitory promiscuity | - | 0.8836 | 88.36% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.7391 | 73.91% |
| Eye corrosion | - | 0.9676 | 96.76% |
| Eye irritation | + | 0.6222 | 62.22% |
| Skin irritation | - | 0.7914 | 79.14% |
| Skin corrosion | - | 0.9746 | 97.46% |
| Ames mutagenesis | - | 0.8778 | 87.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6333 | 63.33% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5702 | 57.02% |
| skin sensitisation | + | 0.4946 | 49.46% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6150 | 61.50% |
| Acute Oral Toxicity (c) | III | 0.8751 | 87.51% |
| Estrogen receptor binding | - | 0.5672 | 56.72% |
| Androgen receptor binding | - | 0.4842 | 48.42% |
| Thyroid receptor binding | + | 0.5959 | 59.59% |
| Glucocorticoid receptor binding | + | 0.5486 | 54.86% |
| Aromatase binding | - | 0.5972 | 59.72% |
| PPAR gamma | - | 0.8168 | 81.68% |
| Honey bee toxicity | - | 0.8277 | 82.77% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.8175 | 81.75% |
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 | 99.08% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.79% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.09% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.36% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.77% | 95.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.61% | 97.79% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 91.56% | 98.10% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.41% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.35% | 94.75% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.52% | 93.67% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.13% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.27% | 98.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.39% | 95.89% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 85.36% | 95.42% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.33% | 91.03% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.06% | 98.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.04% | 94.45% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.36% | 95.58% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 84.28% | 97.64% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.24% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.69% | 93.04% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.62% | 96.43% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.05% | 85.14% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.07% | 95.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.05% | 89.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.98% | 98.95% |
| CHEMBL238 | Q01959 | Dopamine transporter | 81.80% | 95.88% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.63% | 99.18% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.52% | 92.62% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 80.26% | 96.03% |
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 | 146683295 |
| LOTUS | LTS0245534 |
| wikiData | Q105209566 |