(17-Acetyl-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl) benzoate
| Internal ID | d6590ec8-4982-4f1d-b011-0169a0708731 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | (17-acetyl-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl) benzoate |
| SMILES (Canonical) | CC(=O)C1CCC2(C1(C(CC3C2CC=C4C3(CCC(C4)O)C)OC(=O)C5=CC=CC=C5)C)O |
| SMILES (Isomeric) | CC(=O)C1CCC2(C1(C(CC3C2CC=C4C3(CCC(C4)O)C)OC(=O)C5=CC=CC=C5)C)O |
| InChI | InChI=1S/C28H36O5/c1-17(29)21-12-14-28(32)22-10-9-19-15-20(30)11-13-26(19,2)23(22)16-24(27(21,28)3)33-25(31)18-7-5-4-6-8-18/h4-9,20-24,30,32H,10-16H2,1-3H3 |
| InChI Key | VPFFDNDJDXYGTG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H36O5 |
| Molecular Weight | 452.60 g/mol |
| Exact Mass | 452.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.47 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (17-Acetyl-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl) benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/0be4e4e0-8270-11ee-9f4f-398cc0c7a805.jpg "2D Structure of (17-Acetyl-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl) benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | - | 0.6564 | 65.64% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8436 | 84.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9084 | 90.84% |
| OATP1B3 inhibitior | - | 0.2947 | 29.47% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7624 | 76.24% |
| BSEP inhibitior | + | 0.9383 | 93.83% |
| P-glycoprotein inhibitior | + | 0.6330 | 63.30% |
| P-glycoprotein substrate | + | 0.5929 | 59.29% |
| CYP3A4 substrate | + | 0.7106 | 71.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8699 | 86.99% |
| CYP3A4 inhibition | - | 0.7356 | 73.56% |
| CYP2C9 inhibition | - | 0.8088 | 80.88% |
| CYP2C19 inhibition | - | 0.8553 | 85.53% |
| CYP2D6 inhibition | - | 0.9510 | 95.10% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.8203 | 82.03% |
| CYP inhibitory promiscuity | - | 0.9049 | 90.49% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5689 | 56.89% |
| Eye corrosion | - | 0.9956 | 99.56% |
| Eye irritation | - | 0.9724 | 97.24% |
| Skin irritation | + | 0.6641 | 66.41% |
| Skin corrosion | - | 0.9474 | 94.74% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7146 | 71.46% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5209 | 52.09% |
| skin sensitisation | - | 0.8349 | 83.49% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | + | 0.5187 | 51.87% |
| Acute Oral Toxicity (c) | I | 0.4922 | 49.22% |
| Estrogen receptor binding | + | 0.8337 | 83.37% |
| Androgen receptor binding | + | 0.7008 | 70.08% |
| Thyroid receptor binding | + | 0.5428 | 54.28% |
| Glucocorticoid receptor binding | + | 0.8215 | 82.15% |
| Aromatase binding | + | 0.7670 | 76.70% |
| PPAR gamma | - | 0.4938 | 49.38% |
| Honey bee toxicity | - | 0.7961 | 79.61% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5745 | 57.45% |
| 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 | 96.74% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.62% | 94.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.43% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.01% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.24% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.56% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.23% | 82.69% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.76% | 94.08% |
| CHEMBL5028 | O14672 | ADAM10 | 87.15% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.96% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.47% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.46% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.36% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.23% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.18% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.28% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 78385629 |
| LOTUS | LTS0159938 |
| wikiData | Q105290759 |