13-methyl-17-(6-methylheptan-2-yl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
| Internal ID | cddd7e9b-20d5-4f56-8db0-cc578bfee2b4 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | 13-methyl-17-(6-methylheptan-2-yl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C |
| SMILES (Isomeric) | CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C |
| InChI | InChI=1S/C26H42O/c1-17(2)6-5-7-18(3)24-12-13-25-23-10-8-19-16-20(27)9-11-21(19)22(23)14-15-26(24,25)4/h16-18,21-25H,5-15H2,1-4H3 |
| InChI Key | GJQWMFNAGHAFDW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H42O |
| Molecular Weight | 370.60 g/mol |
| Exact Mass | 370.323565959 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 7.21 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 13-methyl-17-(6-methylheptan-2-yl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/46d74f90-8033-11ee-9331-417423385349.jpg "2D Structure of 13-methyl-17-(6-methylheptan-2-yl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6457 | 64.57% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5591 | 55.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9389 | 93.89% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7061 | 70.61% |
| P-glycoprotein inhibitior | + | 0.6138 | 61.38% |
| P-glycoprotein substrate | + | 0.5145 | 51.45% |
| CYP3A4 substrate | + | 0.6996 | 69.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.8867 | 88.67% |
| CYP2C9 inhibition | - | 0.8897 | 88.97% |
| CYP2C19 inhibition | - | 0.7062 | 70.62% |
| CYP2D6 inhibition | - | 0.9594 | 95.94% |
| CYP1A2 inhibition | - | 0.8927 | 89.27% |
| CYP2C8 inhibition | - | 0.9392 | 93.92% |
| CYP inhibitory promiscuity | - | 0.6104 | 61.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5158 | 51.58% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.9470 | 94.70% |
| Skin irritation | + | 0.6133 | 61.33% |
| Skin corrosion | - | 0.9711 | 97.11% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6739 | 67.39% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.7868 | 78.68% |
| skin sensitisation | + | 0.8120 | 81.20% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8687 | 86.87% |
| Acute Oral Toxicity (c) | III | 0.7698 | 76.98% |
| Estrogen receptor binding | + | 0.8152 | 81.52% |
| Androgen receptor binding | + | 0.8490 | 84.90% |
| Thyroid receptor binding | + | 0.7613 | 76.13% |
| Glucocorticoid receptor binding | + | 0.8425 | 84.25% |
| Aromatase binding | - | 0.5892 | 58.92% |
| PPAR gamma | + | 0.6329 | 63.29% |
| Honey bee toxicity | - | 0.8214 | 82.14% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9926 | 99.26% |
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 | 96.09% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.51% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.46% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.13% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.56% | 90.71% |
| CHEMBL1871 | P10275 | Androgen Receptor | 94.20% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.24% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.45% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.82% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.11% | 82.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.84% | 95.89% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 86.25% | 94.78% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.72% | 95.56% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.36% | 93.18% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.87% | 95.93% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.41% | 85.30% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.05% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14754306 |
| LOTUS | LTS0012224 |
| wikiData | Q105009517 |