(1,4a-Dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanol
| Internal ID | 4f334c86-414e-4010-8367-d3fd695a9369 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanol |
| SMILES (Canonical) | CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)CO)C |
| SMILES (Isomeric) | CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)CO)C |
| InChI | InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18,21H,5,7,9-11,13H2,1-4H3 |
| InChI Key | WSKGRAGZAQRSED-UHFFFAOYSA-N |
| Popularity | 2 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 | 5.70 |
| Atomic LogP (AlogP) | 4.81 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| (1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanol |
| Abieta-8,11,13-trien-18-ol # |
| SCHEMBL4549111 |
| WSKGRAGZAQRSED-UHFFFAOYSA-N |
| 1-Phenanthrenemethanol, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1.alpha.,4a.beta.,10a.alpha.)]- |
| AKOS032948768 |
| FT-0665586 |
| A813997 |
| (7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanol;Pyrazinecarbonitrile |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | + | 0.8911 | 89.11% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.5447 | 54.47% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.7600 | 76.00% |
| OATP1B3 inhibitior | - | 0.2219 | 22.19% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.6679 | 66.79% |
| P-glycoprotein inhibitior | - | 0.8505 | 85.05% |
| P-glycoprotein substrate | - | 0.6286 | 62.86% |
| CYP3A4 substrate | + | 0.5389 | 53.89% |
| CYP2C9 substrate | + | 0.6044 | 60.44% |
| CYP2D6 substrate | + | 0.3679 | 36.79% |
| CYP3A4 inhibition | - | 0.7449 | 74.49% |
| CYP2C9 inhibition | + | 0.5652 | 56.52% |
| CYP2C19 inhibition | + | 0.6475 | 64.75% |
| CYP2D6 inhibition | - | 0.8233 | 82.33% |
| CYP1A2 inhibition | + | 0.5419 | 54.19% |
| CYP2C8 inhibition | - | 0.7153 | 71.53% |
| CYP inhibitory promiscuity | - | 0.7024 | 70.24% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6859 | 68.59% |
| Eye corrosion | - | 0.9431 | 94.31% |
| Eye irritation | - | 0.9487 | 94.87% |
| Skin irritation | - | 0.8531 | 85.31% |
| Skin corrosion | - | 0.9680 | 96.80% |
| Ames mutagenesis | - | 0.8170 | 81.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7966 | 79.66% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.7824 | 78.24% |
| skin sensitisation | + | 0.5356 | 53.56% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.9542 | 95.42% |
| Acute Oral Toxicity (c) | III | 0.6422 | 64.22% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.6111 | 61.11% |
| Thyroid receptor binding | + | 0.6971 | 69.71% |
| Glucocorticoid receptor binding | - | 0.5890 | 58.90% |
| Aromatase binding | + | 0.5281 | 52.81% |
| PPAR gamma | + | 0.6939 | 69.39% |
| Honey bee toxicity | - | 0.8667 | 86.67% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9937 | 99.37% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL5575 | Q15046 | Lysyl-tRNA synthetase |
46.4 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.94% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.95% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.81% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.47% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.17% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.19% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.00% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.69% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.85% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.36% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.98% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.94% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.12% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.74% | 90.71% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.38% | 90.24% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.80% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 107171 |
| LOTUS | LTS0177371 |
| wikiData | Q105311915 |