10,13-Dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 98df08b8-293d-4351-8602-b30ea95017cf |
| 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)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C |
| SMILES (Isomeric) | CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C |
| InChI | InChI=1S/C28H44O/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/h17-18,20,23-26H,3,7-16H2,1-2,4-6H3 |
| InChI Key | JRMPVNVOLQJLJX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H44O |
| Molecular Weight | 396.60 g/mol |
| Exact Mass | 396.339216023 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 8.60 |
| Atomic LogP (AlogP) | 7.76 |
| 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)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/3651ee80-81af-11ee-91c5-8db5cfe6aaa0.jpg "2D Structure of 10,13-Dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.6161 | 61.61% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5186 | 51.86% |
| OATP2B1 inhibitior | - | 0.7383 | 73.83% |
| OATP1B1 inhibitior | + | 0.8863 | 88.63% |
| OATP1B3 inhibitior | + | 0.7940 | 79.40% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9299 | 92.99% |
| P-glycoprotein inhibitior | + | 0.7359 | 73.59% |
| P-glycoprotein substrate | - | 0.7381 | 73.81% |
| CYP3A4 substrate | + | 0.7511 | 75.11% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.8700 | 87.00% |
| CYP2C9 inhibition | - | 0.8683 | 86.83% |
| CYP2C19 inhibition | - | 0.6562 | 65.62% |
| CYP2D6 inhibition | - | 0.9561 | 95.61% |
| CYP1A2 inhibition | - | 0.8526 | 85.26% |
| CYP2C8 inhibition | - | 0.8604 | 86.04% |
| CYP inhibitory promiscuity | - | 0.6468 | 64.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5323 | 53.23% |
| Eye corrosion | - | 0.9822 | 98.22% |
| Eye irritation | - | 0.9624 | 96.24% |
| Skin irritation | + | 0.5687 | 56.87% |
| Skin corrosion | - | 0.9673 | 96.73% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5449 | 54.49% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5769 | 57.69% |
| skin sensitisation | + | 0.7710 | 77.10% |
| Respiratory toxicity | + | 0.9556 | 95.56% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8998 | 89.98% |
| Acute Oral Toxicity (c) | III | 0.7453 | 74.53% |
| Estrogen receptor binding | + | 0.8567 | 85.67% |
| Androgen receptor binding | + | 0.8491 | 84.91% |
| Thyroid receptor binding | + | 0.7546 | 75.46% |
| Glucocorticoid receptor binding | + | 0.9008 | 90.08% |
| Aromatase binding | + | 0.6624 | 66.24% |
| PPAR gamma | + | 0.6852 | 68.52% |
| Honey bee toxicity | - | 0.7430 | 74.30% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9965 | 99.65% |
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 | 98.75% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.87% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.42% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 96.47% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 95.84% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.51% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.73% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.47% | 95.89% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 90.72% | 94.78% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.46% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.68% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.50% | 90.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.07% | 82.69% |
| CHEMBL240 | Q12809 | HERG | 85.78% | 89.76% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.65% | 92.62% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.04% | 93.18% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.67% | 85.30% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.19% | 90.17% |
| CHEMBL1940 | Q13936 | Voltage-gated L-type calcium channel alpha-1C subunit | 81.90% | 86.00% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 81.44% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.12% | 93.99% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.06% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 628543 |
| LOTUS | LTS0136816 |
| wikiData | Q105133996 |