(2S)-2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptan-2-ol
| Internal ID | e5dc6b4e-ec3c-4552-86cd-393fcc86e326 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | (2S)-2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptan-2-ol |
| SMILES (Canonical) | CC(C)C(=C)CCC(C)(C1CCC2C1(CCC3C2CCC4=CCC=CC34C)C)O |
| SMILES (Isomeric) | CC(C)C(=C)CC[C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CCC=C[C@]34C)C)O |
| InChI | InChI=1S/C28H44O/c1-19(2)20(3)14-18-28(6,29)25-13-12-23-22-11-10-21-9-7-8-16-26(21,4)24(22)15-17-27(23,25)5/h8-9,16,19,22-25,29H,3,7,10-15,17-18H2,1-2,4-6H3/t22-,23-,24-,25-,26-,27-,28-/m0/s1 |
| InChI Key | CKQHQYJORUBIMM-RMIXPHLWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H44O |
| Molecular Weight | 396.60 g/mol |
| Exact Mass | 396.339216023 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.30 |
| Atomic LogP (AlogP) | 7.47 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptan-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/ab5ea860-873a-11ee-8452-61989158f9b9.jpg "2D Structure of (2S)-2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptan-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.5051 | 50.51% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.5065 | 50.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8468 | 84.68% |
| OATP1B3 inhibitior | + | 0.8570 | 85.70% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9181 | 91.81% |
| P-glycoprotein inhibitior | - | 0.4788 | 47.88% |
| P-glycoprotein substrate | - | 0.7112 | 71.12% |
| CYP3A4 substrate | + | 0.6789 | 67.89% |
| CYP2C9 substrate | - | 0.5509 | 55.09% |
| CYP2D6 substrate | - | 0.7704 | 77.04% |
| CYP3A4 inhibition | - | 0.8404 | 84.04% |
| CYP2C9 inhibition | - | 0.7433 | 74.33% |
| CYP2C19 inhibition | - | 0.6850 | 68.50% |
| CYP2D6 inhibition | - | 0.9414 | 94.14% |
| CYP1A2 inhibition | - | 0.8603 | 86.03% |
| CYP2C8 inhibition | + | 0.5099 | 50.99% |
| CYP inhibitory promiscuity | - | 0.5231 | 52.31% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6358 | 63.58% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9564 | 95.64% |
| Skin irritation | - | 0.5412 | 54.12% |
| Skin corrosion | - | 0.9561 | 95.61% |
| Ames mutagenesis | - | 0.7770 | 77.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7534 | 75.34% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6028 | 60.28% |
| skin sensitisation | + | 0.6474 | 64.74% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.9090 | 90.90% |
| Acute Oral Toxicity (c) | III | 0.7965 | 79.65% |
| Estrogen receptor binding | + | 0.9045 | 90.45% |
| Androgen receptor binding | + | 0.7564 | 75.64% |
| Thyroid receptor binding | + | 0.7215 | 72.15% |
| Glucocorticoid receptor binding | + | 0.8988 | 89.88% |
| Aromatase binding | + | 0.7334 | 73.34% |
| PPAR gamma | + | 0.5925 | 59.25% |
| Honey bee toxicity | - | 0.7945 | 79.45% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9955 | 99.55% |
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 | 99.48% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.51% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.28% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.53% | 95.93% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.49% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.43% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.29% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.04% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.56% | 96.43% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.41% | 97.79% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.39% | 93.18% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.07% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.51% | 94.45% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.41% | 92.88% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.22% | 96.38% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.20% | 92.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.95% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.80% | 82.69% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.54% | 96.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.32% | 95.89% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 81.12% | 99.00% |
| 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 | 44559217 |
| LOTUS | LTS0011736 |
| wikiData | Q104962676 |