[(3R,7S,8S,9S,10R,13R,14S,17R)-17-ethenyl-7-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | d05326e4-5f92-467f-8698-c2cc177fef17 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | [(3R,7S,8S,9S,10R,13R,14S,17R)-17-ethenyl-7-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CCC2(C3CCC4(C(CCC4C3C(C=C2C1)O)C=C)C)C |
| SMILES (Isomeric) | CC(=O)O[C@@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@H]4[C@@H]3[C@@H](C=C2C1)O)C=C)C)C |
| InChI | InChI=1S/C23H34O3/c1-5-15-6-7-18-21-19(9-11-22(15,18)3)23(4)10-8-17(26-14(2)24)12-16(23)13-20(21)25/h5,13,15,17-21,25H,1,6-12H2,2-4H3/t15-,17+,18-,19-,20+,21-,22+,23-/m0/s1 |
| InChI Key | WJKSSWLQONOTSJ-YMVHTGQWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H34O3 |
| Molecular Weight | 358.50 g/mol |
| Exact Mass | 358.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.65 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(3R,7S,8S,9S,10R,13R,14S,17R)-17-ethenyl-7-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5a850490-819a-11ee-b026-7959f5e2ba51.jpg "2D Structure of [(3R,7S,8S,9S,10R,13R,14S,17R)-17-ethenyl-7-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | - | 0.5796 | 57.96% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7279 | 72.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9077 | 90.77% |
| OATP1B3 inhibitior | + | 0.8522 | 85.22% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9046 | 90.46% |
| P-glycoprotein inhibitior | - | 0.6133 | 61.33% |
| P-glycoprotein substrate | - | 0.8063 | 80.63% |
| CYP3A4 substrate | + | 0.7237 | 72.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8465 | 84.65% |
| CYP3A4 inhibition | - | 0.7540 | 75.40% |
| CYP2C9 inhibition | - | 0.8372 | 83.72% |
| CYP2C19 inhibition | - | 0.6799 | 67.99% |
| CYP2D6 inhibition | - | 0.9458 | 94.58% |
| CYP1A2 inhibition | - | 0.5289 | 52.89% |
| CYP2C8 inhibition | - | 0.6537 | 65.37% |
| CYP inhibitory promiscuity | - | 0.8722 | 87.22% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5128 | 51.28% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.9639 | 96.39% |
| Skin irritation | + | 0.6857 | 68.57% |
| Skin corrosion | - | 0.9649 | 96.49% |
| Ames mutagenesis | - | 0.7653 | 76.53% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4093 | 40.93% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.6459 | 64.59% |
| skin sensitisation | - | 0.6682 | 66.82% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5182 | 51.82% |
| Acute Oral Toxicity (c) | III | 0.8270 | 82.70% |
| Estrogen receptor binding | + | 0.8298 | 82.98% |
| Androgen receptor binding | + | 0.5611 | 56.11% |
| Thyroid receptor binding | - | 0.5638 | 56.38% |
| Glucocorticoid receptor binding | + | 0.8486 | 84.86% |
| Aromatase binding | - | 0.5079 | 50.79% |
| PPAR gamma | - | 0.5415 | 54.15% |
| Honey bee toxicity | - | 0.7041 | 70.41% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| 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 | 96.12% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.07% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.20% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.75% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.20% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.24% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.08% | 92.94% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.01% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.38% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.17% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 81.85% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.82% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.76% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.34% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.08% | 94.08% |
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 | 10713431 |
| LOTUS | LTS0009525 |
| wikiData | Q105306900 |