[17-(5,6-Dimethylhept-3-en-2-yl)-6,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | 74898992-7a40-4e0c-b591-929f9d58a854 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids |
| IUPAC Name | [17-(5,6-dimethylhept-3-en-2-yl)-6,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O2/c1-18(2)19(3)8-9-20(4)28-12-13-29-27-16-21(5)26-17-23(32-22(6)31)10-11-24(26)25(27)14-15-30(28,29)7/h8-9,16,18-20,23,28-29H,10-15,17H2,1-7H3 |
| InChI Key | CDIFLIYDTJYBDO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O2 |
| Molecular Weight | 436.70 g/mol |
| Exact Mass | 436.334130642 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 8.50 |
| Atomic LogP (AlogP) | 7.35 |
| 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)-6,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ada05aa0-855b-11ee-a1c7-1943c48fdaa7.jpg "2D Structure of [17-(5,6-Dimethylhept-3-en-2-yl)-6,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5821 | 58.21% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6304 | 63.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8603 | 86.03% |
| OATP1B3 inhibitior | + | 0.9357 | 93.57% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9581 | 95.81% |
| P-glycoprotein inhibitior | + | 0.8386 | 83.86% |
| P-glycoprotein substrate | - | 0.6896 | 68.96% |
| CYP3A4 substrate | + | 0.6781 | 67.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8419 | 84.19% |
| CYP3A4 inhibition | - | 0.8307 | 83.07% |
| CYP2C9 inhibition | - | 0.8569 | 85.69% |
| CYP2C19 inhibition | + | 0.8892 | 88.92% |
| CYP2D6 inhibition | - | 0.9309 | 93.09% |
| CYP1A2 inhibition | - | 0.7421 | 74.21% |
| CYP2C8 inhibition | + | 0.5212 | 52.12% |
| CYP inhibitory promiscuity | - | 0.7682 | 76.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5165 | 51.65% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9433 | 94.33% |
| Skin irritation | + | 0.4944 | 49.44% |
| Skin corrosion | - | 0.9848 | 98.48% |
| Ames mutagenesis | - | 0.7570 | 75.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7613 | 76.13% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.6036 | 60.36% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8338 | 83.38% |
| Acute Oral Toxicity (c) | III | 0.6341 | 63.41% |
| Estrogen receptor binding | + | 0.9007 | 90.07% |
| Androgen receptor binding | + | 0.7485 | 74.85% |
| Thyroid receptor binding | + | 0.6034 | 60.34% |
| Glucocorticoid receptor binding | + | 0.7651 | 76.51% |
| Aromatase binding | - | 0.5701 | 57.01% |
| PPAR gamma | + | 0.7274 | 72.74% |
| Honey bee toxicity | - | 0.7443 | 74.43% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.53% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.71% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.88% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.41% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.91% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.88% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.58% | 91.07% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.96% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.57% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.86% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.11% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 86.88% | 97.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.77% | 96.47% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.73% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.53% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.90% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.07% | 82.69% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.62% | 99.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.26% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.14% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.01% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162918014 |
| LOTUS | LTS0010941 |
| wikiData | Q103817626 |