10,13-Dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 197b5bd9-c101-443e-ad36-77cf42601176 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18,20-21,23-26H,3,7-17H2,1-2,4-6H3 |
| InChI Key | DJUDYELITFUXCI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H46O |
| Molecular Weight | 398.70 g/mol |
| Exact Mass | 398.354866087 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 9.00 |
| Atomic LogP (AlogP) | 7.84 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 10,13-Dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/93eb6b40-8014-11ee-a34b-77ddbbf76cd4.jpg "2D Structure of 10,13-Dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.5052 | 50.52% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4861 | 48.61% |
| OATP2B1 inhibitior | - | 0.5868 | 58.68% |
| OATP1B1 inhibitior | + | 0.8266 | 82.66% |
| OATP1B3 inhibitior | - | 0.3477 | 34.77% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8050 | 80.50% |
| P-glycoprotein inhibitior | + | 0.6088 | 60.88% |
| P-glycoprotein substrate | - | 0.6257 | 62.57% |
| CYP3A4 substrate | + | 0.7092 | 70.92% |
| CYP2C9 substrate | - | 0.8039 | 80.39% |
| CYP2D6 substrate | - | 0.7758 | 77.58% |
| CYP3A4 inhibition | - | 0.8534 | 85.34% |
| CYP2C9 inhibition | - | 0.8729 | 87.29% |
| CYP2C19 inhibition | - | 0.6714 | 67.14% |
| CYP2D6 inhibition | - | 0.9620 | 96.20% |
| CYP1A2 inhibition | - | 0.8368 | 83.68% |
| CYP2C8 inhibition | - | 0.7888 | 78.88% |
| CYP inhibitory promiscuity | - | 0.6477 | 64.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5448 | 54.48% |
| Eye corrosion | - | 0.9812 | 98.12% |
| Eye irritation | - | 0.8974 | 89.74% |
| Skin irritation | + | 0.5729 | 57.29% |
| Skin corrosion | - | 0.9692 | 96.92% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6858 | 68.58% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6190 | 61.90% |
| skin sensitisation | + | 0.8267 | 82.67% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8700 | 87.00% |
| Acute Oral Toxicity (c) | III | 0.6583 | 65.83% |
| Estrogen receptor binding | + | 0.8081 | 80.81% |
| Androgen receptor binding | + | 0.7585 | 75.85% |
| Thyroid receptor binding | + | 0.6660 | 66.60% |
| Glucocorticoid receptor binding | + | 0.8450 | 84.50% |
| Aromatase binding | + | 0.5620 | 56.20% |
| PPAR gamma | + | 0.6763 | 67.63% |
| Honey bee toxicity | - | 0.7465 | 74.65% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9961 | 99.61% |
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 | 97.54% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.68% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.44% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.06% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.91% | 94.45% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.38% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.14% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.81% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.35% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.90% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.99% | 95.56% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.90% | 97.93% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.83% | 85.11% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.44% | 98.10% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.50% | 82.69% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.71% | 93.04% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.93% | 89.05% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.41% | 92.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.18% | 90.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.52% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14583344 |
| LOTUS | LTS0022377 |
| wikiData | Q104982828 |