10,13-dimethyl-17-(5-methylhexan-2-yl)-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
| Internal ID | da2b8c93-f76b-4198-a940-20287b361bbf |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | 10,13-dimethyl-17-(5-methylhexan-2-yl)-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H40O2/c1-16(2)6-7-17(3)20-8-9-21-24-22(11-13-26(20,21)5)25(4)12-10-19(27)14-18(25)15-23(24)28/h15-17,20-22,24H,6-14H2,1-5H3 |
| InChI Key | SHSAFIPNUWHJMB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H40O2 |
| Molecular Weight | 384.60 g/mol |
| Exact Mass | 384.302830514 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 6.39 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 10,13-dimethyl-17-(5-methylhexan-2-yl)-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-dione](https://plantaedb.com/storage/docs/compounds/2023/11/a42efa50-8568-11ee-a2bf-a5254e7bafe4.jpg "2D Structure of 10,13-dimethyl-17-(5-methylhexan-2-yl)-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7313 | 73.13% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7238 | 72.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9017 | 90.17% |
| OATP1B3 inhibitior | + | 0.9206 | 92.06% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8434 | 84.34% |
| P-glycoprotein inhibitior | + | 0.7570 | 75.70% |
| P-glycoprotein substrate | - | 0.6208 | 62.08% |
| CYP3A4 substrate | + | 0.7317 | 73.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.8736 | 87.36% |
| CYP2C9 inhibition | - | 0.8794 | 87.94% |
| CYP2C19 inhibition | - | 0.6316 | 63.16% |
| CYP2D6 inhibition | - | 0.9576 | 95.76% |
| CYP1A2 inhibition | - | 0.9225 | 92.25% |
| CYP2C8 inhibition | - | 0.7748 | 77.48% |
| CYP inhibitory promiscuity | - | 0.6432 | 64.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5332 | 53.32% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9599 | 95.99% |
| Skin irritation | + | 0.5431 | 54.31% |
| Skin corrosion | - | 0.9657 | 96.57% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4466 | 44.66% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5387 | 53.87% |
| skin sensitisation | + | 0.7194 | 71.94% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8184 | 81.84% |
| Acute Oral Toxicity (c) | III | 0.8130 | 81.30% |
| Estrogen receptor binding | + | 0.8427 | 84.27% |
| Androgen receptor binding | + | 0.8336 | 83.36% |
| Thyroid receptor binding | + | 0.6607 | 66.07% |
| Glucocorticoid receptor binding | + | 0.8097 | 80.97% |
| Aromatase binding | + | 0.5805 | 58.05% |
| PPAR gamma | + | 0.6153 | 61.53% |
| Honey bee toxicity | - | 0.7662 | 76.62% |
| Biodegradation | - | 0.7750 | 77.50% |
| 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 |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.94% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.56% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 95.51% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.80% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.78% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.93% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.93% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.11% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.74% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.55% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.42% | 97.09% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 87.74% | 94.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.73% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.66% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.25% | 90.17% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 84.16% | 94.78% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.96% | 95.89% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.71% | 93.99% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 81.56% | 92.12% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.26% | 89.63% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.57% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.28% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73836055 |
| LOTUS | LTS0013146 |
| wikiData | Q105253170 |