[17-(5,6-dimethylhept-3-en-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 | 2d86e97f-644e-4086-a7e9-6864149ac49e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | [17-(5,6-dimethylhept-3-en-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/C30H46O5/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/h8-11,17-19,21-24,26-27,32,34H,12-16H2,1-7H3 |
| InChI Key | MMHYBGXFRDFFFV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O5 |
| Molecular Weight | 486.70 g/mol |
| Exact Mass | 486.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.10 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [17-(5,6-dimethylhept-3-en-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/d85b3750-8640-11ee-81d4-035dc46f4c34.jpg "2D Structure of [17-(5,6-dimethylhept-3-en-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 | + | 0.9865 | 98.65% |
| Caco-2 | - | 0.7159 | 71.59% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8367 | 83.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8659 | 86.59% |
| OATP1B3 inhibitior | - | 0.2230 | 22.30% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8321 | 83.21% |
| BSEP inhibitior | + | 0.8003 | 80.03% |
| P-glycoprotein inhibitior | + | 0.6022 | 60.22% |
| P-glycoprotein substrate | + | 0.5217 | 52.17% |
| CYP3A4 substrate | + | 0.7378 | 73.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9170 | 91.70% |
| CYP3A4 inhibition | - | 0.7661 | 76.61% |
| CYP2C9 inhibition | - | 0.8613 | 86.13% |
| CYP2C19 inhibition | - | 0.7621 | 76.21% |
| CYP2D6 inhibition | - | 0.9734 | 97.34% |
| CYP1A2 inhibition | - | 0.6939 | 69.39% |
| CYP2C8 inhibition | - | 0.5657 | 56.57% |
| CYP inhibitory promiscuity | - | 0.9696 | 96.96% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6373 | 63.73% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.9513 | 95.13% |
| Skin irritation | + | 0.6568 | 65.68% |
| Skin corrosion | - | 0.9338 | 93.38% |
| Ames mutagenesis | - | 0.6614 | 66.14% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6743 | 67.43% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6339 | 63.39% |
| skin sensitisation | - | 0.8153 | 81.53% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | + | 0.4792 | 47.92% |
| Acute Oral Toxicity (c) | I | 0.6362 | 63.62% |
| Estrogen receptor binding | + | 0.8391 | 83.91% |
| Androgen receptor binding | + | 0.7403 | 74.03% |
| Thyroid receptor binding | + | 0.5750 | 57.50% |
| Glucocorticoid receptor binding | + | 0.7210 | 72.10% |
| Aromatase binding | + | 0.6645 | 66.45% |
| PPAR gamma | + | 0.6140 | 61.40% |
| Honey bee toxicity | - | 0.6803 | 68.03% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9952 | 99.52% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.02% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.85% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.80% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.68% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.96% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.87% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.10% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.81% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.10% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.71% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.21% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.32% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.13% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.67% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.21% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.98% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.14% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.88% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.33% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.29% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 73802219 |
| LOTUS | LTS0243546 |
| wikiData | Q104909717 |