(2S,4aR,4bS,7S)-1,1,4a-trimethyl-7-propan-2-yl-2,4b,5,6,7,8-hexahydrophenanthren-2-ol
| Internal ID | 430174a5-e9f4-494c-b070-b69c2142b42e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (2S,4aR,4bS,7S)-1,1,4a-trimethyl-7-propan-2-yl-2,4b,5,6,7,8-hexahydrophenanthren-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(3,4)18(21)10-11-20(16,17)5/h7,9-11,13-14,16,18,21H,6,8,12H2,1-5H3/t14-,16-,18-,20+/m0/s1 |
| InChI Key | DGMLBUFPHHHQTA-PFSLXQJOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O |
| Molecular Weight | 286.50 g/mol |
| Exact Mass | 286.229665576 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.89 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.7964 | 79.64% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4813 | 48.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8901 | 89.01% |
| OATP1B3 inhibitior | + | 0.9460 | 94.60% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.8738 | 87.38% |
| P-glycoprotein inhibitior | - | 0.8535 | 85.35% |
| P-glycoprotein substrate | - | 0.6579 | 65.79% |
| CYP3A4 substrate | + | 0.5182 | 51.82% |
| CYP2C9 substrate | - | 0.8255 | 82.55% |
| CYP2D6 substrate | - | 0.7567 | 75.67% |
| CYP3A4 inhibition | - | 0.8932 | 89.32% |
| CYP2C9 inhibition | - | 0.7701 | 77.01% |
| CYP2C19 inhibition | - | 0.6651 | 66.51% |
| CYP2D6 inhibition | - | 0.9239 | 92.39% |
| CYP1A2 inhibition | - | 0.7725 | 77.25% |
| CYP2C8 inhibition | - | 0.8009 | 80.09% |
| CYP inhibitory promiscuity | - | 0.6664 | 66.64% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5840 | 58.40% |
| Eye corrosion | - | 0.9718 | 97.18% |
| Eye irritation | - | 0.9363 | 93.63% |
| Skin irritation | + | 0.5716 | 57.16% |
| Skin corrosion | - | 0.9559 | 95.59% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8049 | 80.49% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5094 | 50.94% |
| skin sensitisation | + | 0.7474 | 74.74% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7375 | 73.75% |
| Acute Oral Toxicity (c) | III | 0.7283 | 72.83% |
| Estrogen receptor binding | - | 0.6628 | 66.28% |
| Androgen receptor binding | + | 0.5602 | 56.02% |
| Thyroid receptor binding | + | 0.6906 | 69.06% |
| Glucocorticoid receptor binding | - | 0.5312 | 53.12% |
| Aromatase binding | - | 0.6030 | 60.30% |
| PPAR gamma | - | 0.6261 | 62.61% |
| Honey bee toxicity | - | 0.8460 | 84.60% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9890 | 98.90% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.87% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.97% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.10% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.04% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.62% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.40% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.70% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.25% | 83.82% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.56% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.17% | 95.56% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 82.45% | 93.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.47% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.25% | 95.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.59% | 97.14% |