Agn-PC-0LP53B
| Internal ID | 182bd470-9515-453d-a9e6-580465fd1a5e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 9,11,11-trimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-3-ol |
| SMILES (Canonical) | CC1CCC2C3C1(CC2(C)C)C(=C)C(C3)O |
| SMILES (Isomeric) | CC1CCC2C3C1(CC2(C)C)C(=C)C(C3)O |
| InChI | InChI=1S/C15H24O/c1-9-5-6-11-12-7-13(16)10(2)15(9,12)8-14(11,3)4/h9,11-13,16H,2,5-8H2,1,3-4H3 |
| InChI Key | PXTIGSAHLHFBJH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O |
| Molecular Weight | 220.35 g/mol |
| Exact Mass | 220.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.39 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| AGN-PC-0LP53B |
| DTXSID50413181 |
| 4,8,8-Trimethyl-3-methylideneoctahydro-3a,7-ethanoinden-2-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | + | 0.5128 | 51.28% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.6937 | 69.37% |
| OATP2B1 inhibitior | - | 0.8470 | 84.70% |
| OATP1B1 inhibitior | + | 0.9174 | 91.74% |
| OATP1B3 inhibitior | - | 0.2243 | 22.43% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9506 | 95.06% |
| P-glycoprotein inhibitior | - | 0.9285 | 92.85% |
| P-glycoprotein substrate | - | 0.8072 | 80.72% |
| CYP3A4 substrate | + | 0.5668 | 56.68% |
| CYP2C9 substrate | - | 0.6107 | 61.07% |
| CYP2D6 substrate | - | 0.7019 | 70.19% |
| CYP3A4 inhibition | - | 0.8918 | 89.18% |
| CYP2C9 inhibition | - | 0.7873 | 78.73% |
| CYP2C19 inhibition | - | 0.7914 | 79.14% |
| CYP2D6 inhibition | - | 0.9468 | 94.68% |
| CYP1A2 inhibition | - | 0.7143 | 71.43% |
| CYP2C8 inhibition | - | 0.8723 | 87.23% |
| CYP inhibitory promiscuity | - | 0.8321 | 83.21% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6088 | 60.88% |
| Eye corrosion | - | 0.9781 | 97.81% |
| Eye irritation | + | 0.7143 | 71.43% |
| Skin irritation | + | 0.7536 | 75.36% |
| Skin corrosion | - | 0.9425 | 94.25% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5963 | 59.63% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.6782 | 67.82% |
| skin sensitisation | + | 0.6374 | 63.74% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5619 | 56.19% |
| Acute Oral Toxicity (c) | III | 0.8191 | 81.91% |
| Estrogen receptor binding | - | 0.6913 | 69.13% |
| Androgen receptor binding | + | 0.6187 | 61.87% |
| Thyroid receptor binding | - | 0.6940 | 69.40% |
| Glucocorticoid receptor binding | - | 0.6096 | 60.96% |
| Aromatase binding | - | 0.7491 | 74.91% |
| PPAR gamma | - | 0.8223 | 82.23% |
| Honey bee toxicity | - | 0.8700 | 87.00% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9863 | 98.63% |
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 | 94.03% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.42% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.21% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.97% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.17% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.95% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.30% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.57% | 95.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.11% | 97.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 5249393 |
| LOTUS | LTS0246849 |
| wikiData | Q82221057 |