[10,13-Dimethyl-17-(6-methyl-5-oxoheptan-2-yl)-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
| Internal ID | 25cdf18f-0b9a-4afc-b8a2-566e03fb9796 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives |
| IUPAC Name | [10,13-dimethyl-17-(6-methyl-5-oxoheptan-2-yl)-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H44O4/c1-17(2)26(32)12-7-18(3)23-10-11-24-22-9-8-20-15-21(31)13-14-28(20,5)25(22)16-27(29(23,24)6)33-19(4)30/h15,17-18,22-25,27H,7-14,16H2,1-6H3 |
| InChI Key | MNAFYCYGUFCKLA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H44O4 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 60.40 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 6.32 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [10,13-Dimethyl-17-(6-methyl-5-oxoheptan-2-yl)-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/963b06e0-85ac-11ee-a419-174e0615f50a.jpg "2D Structure of [10,13-Dimethyl-17-(6-methyl-5-oxoheptan-2-yl)-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | - | 0.5267 | 52.67% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8344 | 83.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8619 | 86.19% |
| OATP1B3 inhibitior | - | 0.4448 | 44.48% |
| MATE1 inhibitior | + | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9185 | 91.85% |
| P-glycoprotein inhibitior | + | 0.7868 | 78.68% |
| P-glycoprotein substrate | - | 0.6268 | 62.68% |
| CYP3A4 substrate | + | 0.7385 | 73.85% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9075 | 90.75% |
| CYP3A4 inhibition | - | 0.7751 | 77.51% |
| CYP2C9 inhibition | - | 0.8228 | 82.28% |
| CYP2C19 inhibition | - | 0.8366 | 83.66% |
| CYP2D6 inhibition | - | 0.9570 | 95.70% |
| CYP1A2 inhibition | - | 0.9439 | 94.39% |
| CYP2C8 inhibition | - | 0.5670 | 56.70% |
| CYP inhibitory promiscuity | - | 0.7569 | 75.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6322 | 63.22% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9387 | 93.87% |
| Skin irritation | + | 0.5632 | 56.32% |
| Skin corrosion | - | 0.9711 | 97.11% |
| Ames mutagenesis | - | 0.8174 | 81.74% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6469 | 64.69% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5851 | 58.51% |
| skin sensitisation | - | 0.6495 | 64.95% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8095 | 80.95% |
| Acute Oral Toxicity (c) | III | 0.8569 | 85.69% |
| Estrogen receptor binding | + | 0.8278 | 82.78% |
| Androgen receptor binding | + | 0.8048 | 80.48% |
| Thyroid receptor binding | + | 0.5497 | 54.97% |
| Glucocorticoid receptor binding | + | 0.8776 | 87.76% |
| Aromatase binding | + | 0.7026 | 70.26% |
| PPAR gamma | + | 0.6842 | 68.42% |
| Honey bee toxicity | - | 0.6365 | 63.65% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.26% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.25% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.31% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.57% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.38% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.66% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.74% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.69% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.14% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.91% | 92.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.61% | 82.69% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.65% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.83% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.82% | 96.43% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 84.55% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.41% | 86.33% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.49% | 89.05% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.40% | 94.78% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.44% | 85.30% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72963089 |
| LOTUS | LTS0166960 |
| wikiData | Q105168220 |