[17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | 68bfdb29-e474-4be1-8c4d-2e7455302a23 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | [17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H46O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h8-10,19-21,24,26-27H,11-18H2,1-7H3 |
| InChI Key | PHJBQRYRTHXDED-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O2 |
| Molecular Weight | 438.70 g/mol |
| Exact Mass | 438.349780706 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 7.50 |
| Atomic LogP (AlogP) | 8.05 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2cb3ebd0-80d1-11ee-bc84-454eecf9a7b2.jpg "2D Structure of [17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5511 | 55.11% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6935 | 69.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8207 | 82.07% |
| OATP1B3 inhibitior | + | 0.9179 | 91.79% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9713 | 97.13% |
| P-glycoprotein inhibitior | + | 0.8201 | 82.01% |
| P-glycoprotein substrate | - | 0.6923 | 69.23% |
| CYP3A4 substrate | + | 0.6679 | 66.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8683 | 86.83% |
| CYP3A4 inhibition | - | 0.8574 | 85.74% |
| CYP2C9 inhibition | - | 0.8857 | 88.57% |
| CYP2C19 inhibition | + | 0.7514 | 75.14% |
| CYP2D6 inhibition | - | 0.9468 | 94.68% |
| CYP1A2 inhibition | - | 0.8916 | 89.16% |
| CYP2C8 inhibition | - | 0.5837 | 58.37% |
| CYP inhibitory promiscuity | - | 0.7872 | 78.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Warning | 0.4822 | 48.22% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9581 | 95.81% |
| Skin irritation | + | 0.5884 | 58.84% |
| Skin corrosion | - | 0.9830 | 98.30% |
| Ames mutagenesis | - | 0.7270 | 72.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7137 | 71.37% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | + | 0.6416 | 64.16% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5098 | 50.98% |
| Acute Oral Toxicity (c) | III | 0.8233 | 82.33% |
| Estrogen receptor binding | + | 0.8499 | 84.99% |
| Androgen receptor binding | + | 0.7143 | 71.43% |
| Thyroid receptor binding | + | 0.5757 | 57.57% |
| Glucocorticoid receptor binding | + | 0.7537 | 75.37% |
| Aromatase binding | - | 0.5169 | 51.69% |
| PPAR gamma | + | 0.6534 | 65.34% |
| Honey bee toxicity | - | 0.6542 | 65.42% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9968 | 99.68% |
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 | 96.95% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.32% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.90% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.33% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.72% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.94% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.04% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.76% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.17% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 86.50% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.59% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.57% | 95.89% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 82.88% | 94.97% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.69% | 94.08% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.21% | 82.69% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.68% | 96.47% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.09% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.98% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.81% | 95.93% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.70% | 94.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.59% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73746567 |
| LOTUS | LTS0026727 |
| wikiData | Q105208991 |