(3,7-diacetyloxy-17-ethenyl-11-hydroxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl acetate
| Internal ID | a04afdee-6627-4df2-a152-2c5fcc26ec90 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | (3,7-diacetyloxy-17-ethenyl-11-hydroxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl acetate |
| SMILES (Canonical) | CC(=O)OCC12CCC(CC1=CC(C3C2C(CC4(C3CCC4C=C)C)O)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OCC12CCC(CC1=CC(C3C2C(CC4(C3CCC4C=C)C)O)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C27H38O7/c1-6-18-7-8-21-24-23(34-17(4)30)12-19-11-20(33-16(3)29)9-10-27(19,14-32-15(2)28)25(24)22(31)13-26(18,21)5/h6,12,18,20-25,31H,1,7-11,13-14H2,2-5H3 |
| InChI Key | YQQORHBTXYLWQF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H38O7 |
| Molecular Weight | 474.60 g/mol |
| Exact Mass | 474.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.74 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (3,7-diacetyloxy-17-ethenyl-11-hydroxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f22b6040-80da-11ee-b167-f131b5760987.jpg "2D Structure of (3,7-diacetyloxy-17-ethenyl-11-hydroxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9903 | 99.03% |
| Caco-2 | - | 0.7096 | 70.96% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8435 | 84.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8455 | 84.55% |
| OATP1B3 inhibitior | + | 0.9140 | 91.40% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.5229 | 52.29% |
| BSEP inhibitior | + | 0.9034 | 90.34% |
| P-glycoprotein inhibitior | + | 0.6556 | 65.56% |
| P-glycoprotein substrate | - | 0.5718 | 57.18% |
| CYP3A4 substrate | + | 0.7223 | 72.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8465 | 84.65% |
| CYP3A4 inhibition | - | 0.7322 | 73.22% |
| CYP2C9 inhibition | - | 0.8983 | 89.83% |
| CYP2C19 inhibition | - | 0.9332 | 93.32% |
| CYP2D6 inhibition | - | 0.9184 | 91.84% |
| CYP1A2 inhibition | - | 0.8425 | 84.25% |
| CYP2C8 inhibition | + | 0.5926 | 59.26% |
| CYP inhibitory promiscuity | - | 0.8757 | 87.57% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6818 | 68.18% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.9503 | 95.03% |
| Skin irritation | + | 0.7513 | 75.13% |
| Skin corrosion | - | 0.9608 | 96.08% |
| Ames mutagenesis | - | 0.6507 | 65.07% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6947 | 69.47% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.6056 | 60.56% |
| skin sensitisation | - | 0.8766 | 87.66% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.6300 | 63.00% |
| Acute Oral Toxicity (c) | III | 0.8774 | 87.74% |
| Estrogen receptor binding | + | 0.8361 | 83.61% |
| Androgen receptor binding | + | 0.6188 | 61.88% |
| Thyroid receptor binding | - | 0.6086 | 60.86% |
| Glucocorticoid receptor binding | + | 0.8214 | 82.14% |
| Aromatase binding | + | 0.6457 | 64.57% |
| PPAR gamma | + | 0.7042 | 70.42% |
| Honey bee toxicity | - | 0.7052 | 70.52% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.44% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.78% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.49% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.17% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.96% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.97% | 85.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.23% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.57% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.96% | 94.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.43% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.19% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.93% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.93% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.82% | 91.07% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.71% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 83.76% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.65% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.99% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.70% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.77% | 94.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.15% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.07% | 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 | 73836364 |
| LOTUS | LTS0130852 |
| wikiData | Q105352480 |