[17-(5,6-dimethylheptan-2-yl)-5,11-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-6-yl] acetate
| Internal ID | 1b227fb1-4710-44cf-8375-4c76831f1241 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | [17-(5,6-dimethylheptan-2-yl)-5,11-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-6-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O5/c1-17(2)18(3)10-11-19(4)22-12-13-23-21-15-26(35-20(5)31)30(34)14-8-9-25(33)29(30,7)27(21)24(32)16-28(22,23)6/h8-9,17-19,21-24,26-27,32,34H,10-16H2,1-7H3 |
| InChI Key | ZCIRJYYPULPRMB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O5 |
| Molecular Weight | 488.70 g/mol |
| Exact Mass | 488.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.33 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [17-(5,6-dimethylheptan-2-yl)-5,11-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-6-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/7c110560-85f6-11ee-a28c-b5f6a84cb4aa.jpg "2D Structure of [17-(5,6-dimethylheptan-2-yl)-5,11-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-6-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9855 | 98.55% |
| Caco-2 | - | 0.6863 | 68.63% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8273 | 82.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8673 | 86.73% |
| OATP1B3 inhibitior | - | 0.2350 | 23.50% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8709 | 87.09% |
| P-glycoprotein inhibitior | + | 0.6094 | 60.94% |
| P-glycoprotein substrate | + | 0.6049 | 60.49% |
| CYP3A4 substrate | + | 0.7407 | 74.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9170 | 91.70% |
| CYP3A4 inhibition | - | 0.7227 | 72.27% |
| CYP2C9 inhibition | - | 0.8749 | 87.49% |
| CYP2C19 inhibition | - | 0.7766 | 77.66% |
| CYP2D6 inhibition | - | 0.9734 | 97.34% |
| CYP1A2 inhibition | - | 0.8436 | 84.36% |
| CYP2C8 inhibition | - | 0.6653 | 66.53% |
| CYP inhibitory promiscuity | - | 0.9412 | 94.12% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6928 | 69.28% |
| Eye corrosion | - | 0.9940 | 99.40% |
| Eye irritation | - | 0.9517 | 95.17% |
| Skin irritation | + | 0.6531 | 65.31% |
| Skin corrosion | - | 0.9438 | 94.38% |
| Ames mutagenesis | - | 0.6978 | 69.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6596 | 65.96% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5550 | 55.50% |
| skin sensitisation | - | 0.8519 | 85.19% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.5625 | 56.25% |
| Acute Oral Toxicity (c) | I | 0.6854 | 68.54% |
| Estrogen receptor binding | + | 0.7960 | 79.60% |
| Androgen receptor binding | + | 0.7555 | 75.55% |
| Thyroid receptor binding | + | 0.5202 | 52.02% |
| Glucocorticoid receptor binding | + | 0.7703 | 77.03% |
| Aromatase binding | + | 0.7122 | 71.22% |
| PPAR gamma | + | 0.5842 | 58.42% |
| Honey bee toxicity | - | 0.7220 | 72.20% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9955 | 99.55% |
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 | 98.89% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.14% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.50% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.03% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.46% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.44% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.59% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.07% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.51% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.76% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.92% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.73% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.73% | 91.19% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.42% | 89.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.62% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.01% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.31% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.96% | 92.62% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.84% | 97.79% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.73% | 91.24% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.45% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73802220 |
| LOTUS | LTS0003725 |
| wikiData | Q105371143 |