(2Z)-2-[(4S,5S,8S,9S,10S,11S,13R,14S,16S)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,4,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
| Internal ID | 98ffa019-4369-46cb-9f43-37c32afb1e90 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | (2Z)-2-[(4S,5S,8S,9S,10S,11S,13R,14S,16S)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,4,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H46O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-22,24-25,27,34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,24-,25-,27-,29-,30-,31-/m0/s1 |
| InChI Key | DEKASDKLVVYODQ-ADLNXSTRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H46O6 |
| Molecular Weight | 514.70 g/mol |
| Exact Mass | 514.32943918 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.87 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (2Z)-2-[(4S,5S,8S,9S,10S,11S,13R,14S,16S)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,4,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/334ee410-8603-11ee-afa3-613ef0ec5bd6.jpg "2D Structure of (2Z)-2-[(4S,5S,8S,9S,10S,11S,13R,14S,16S)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,4,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9924 | 99.24% |
| Caco-2 | - | 0.6567 | 65.67% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8700 | 87.00% |
| OATP2B1 inhibitior | - | 0.7234 | 72.34% |
| OATP1B1 inhibitior | - | 0.5553 | 55.53% |
| OATP1B3 inhibitior | - | 0.4292 | 42.92% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7032 | 70.32% |
| BSEP inhibitior | + | 0.9747 | 97.47% |
| P-glycoprotein inhibitior | + | 0.8140 | 81.40% |
| P-glycoprotein substrate | - | 0.5904 | 59.04% |
| CYP3A4 substrate | + | 0.7060 | 70.60% |
| CYP2C9 substrate | - | 0.7791 | 77.91% |
| CYP2D6 substrate | - | 0.9072 | 90.72% |
| CYP3A4 inhibition | - | 0.7600 | 76.00% |
| CYP2C9 inhibition | - | 0.8834 | 88.34% |
| CYP2C19 inhibition | - | 0.9347 | 93.47% |
| CYP2D6 inhibition | - | 0.9544 | 95.44% |
| CYP1A2 inhibition | - | 0.9337 | 93.37% |
| CYP2C8 inhibition | + | 0.4534 | 45.34% |
| CYP inhibitory promiscuity | - | 0.8190 | 81.90% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7047 | 70.47% |
| Eye corrosion | - | 0.9958 | 99.58% |
| Eye irritation | - | 0.9196 | 91.96% |
| Skin irritation | + | 0.6627 | 66.27% |
| Skin corrosion | - | 0.9642 | 96.42% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3973 | 39.73% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.8077 | 80.77% |
| skin sensitisation | - | 0.6636 | 66.36% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.7285 | 72.85% |
| Acute Oral Toxicity (c) | III | 0.4932 | 49.32% |
| Estrogen receptor binding | + | 0.7829 | 78.29% |
| Androgen receptor binding | + | 0.7503 | 75.03% |
| Thyroid receptor binding | + | 0.5309 | 53.09% |
| Glucocorticoid receptor binding | + | 0.8394 | 83.94% |
| Aromatase binding | + | 0.7624 | 76.24% |
| PPAR gamma | + | 0.6277 | 62.77% |
| Honey bee toxicity | - | 0.6596 | 65.96% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| 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 | 98.09% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.05% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.93% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.42% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.15% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.46% | 85.14% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 89.28% | 97.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.68% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.75% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.73% | 82.69% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.91% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.76% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.17% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.84% | 95.93% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.41% | 95.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.20% | 95.89% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.75% | 98.03% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.37% | 94.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.61% | 86.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.52% | 95.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.86% | 94.62% |
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 | 162944543 |
| LOTUS | LTS0267977 |
| wikiData | Q104977293 |