[(1S,2S,5S,6R,7S,9S,12S,16S)-5-acetyloxy-13-ethenyl-2,6-dimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-13-en-6-yl]methyl acetate
| Internal ID | 686968ae-018e-4bbd-a153-2eb569a902ed |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives |
| IUPAC Name | [(1S,2S,5S,6R,7S,9S,12S,16S)-5-acetyloxy-13-ethenyl-2,6-dimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-13-en-6-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H32O6/c1-6-15-7-8-16-21-17(30-22(27)20(15)21)11-18-23(16,4)10-9-19(29-14(3)26)24(18,5)12-28-13(2)25/h6-7,16-21H,1,8-12H2,2-5H3/t16-,17-,18-,19-,20+,21+,23-,24-/m0/s1 |
| InChI Key | FJWOPFBTCFJPQR-VCDXEPILSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O6 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.60 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,5S,6R,7S,9S,12S,16S)-5-acetyloxy-13-ethenyl-2,6-dimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-13-en-6-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2f076690-858a-11ee-9fbd-174242f9a5f7.jpg "2D Structure of [(1S,2S,5S,6R,7S,9S,12S,16S)-5-acetyloxy-13-ethenyl-2,6-dimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-13-en-6-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | - | 0.6110 | 61.10% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7381 | 73.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8141 | 81.41% |
| OATP1B3 inhibitior | + | 0.8695 | 86.95% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.5677 | 56.77% |
| P-glycoprotein inhibitior | + | 0.6229 | 62.29% |
| P-glycoprotein substrate | - | 0.7091 | 70.91% |
| CYP3A4 substrate | + | 0.7103 | 71.03% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8857 | 88.57% |
| CYP3A4 inhibition | - | 0.6238 | 62.38% |
| CYP2C9 inhibition | - | 0.7797 | 77.97% |
| CYP2C19 inhibition | - | 0.7778 | 77.78% |
| CYP2D6 inhibition | - | 0.9499 | 94.99% |
| CYP1A2 inhibition | - | 0.6117 | 61.17% |
| CYP2C8 inhibition | + | 0.5715 | 57.15% |
| CYP inhibitory promiscuity | - | 0.7133 | 71.33% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6020 | 60.20% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9202 | 92.02% |
| Skin irritation | + | 0.5206 | 52.06% |
| Skin corrosion | - | 0.9336 | 93.36% |
| Ames mutagenesis | - | 0.7054 | 70.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6417 | 64.17% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5818 | 58.18% |
| skin sensitisation | - | 0.8468 | 84.68% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6120 | 61.20% |
| Acute Oral Toxicity (c) | III | 0.6471 | 64.71% |
| Estrogen receptor binding | + | 0.8993 | 89.93% |
| Androgen receptor binding | + | 0.6556 | 65.56% |
| Thyroid receptor binding | + | 0.5852 | 58.52% |
| Glucocorticoid receptor binding | + | 0.7931 | 79.31% |
| Aromatase binding | + | 0.6541 | 65.41% |
| PPAR gamma | + | 0.7275 | 72.75% |
| Honey bee toxicity | - | 0.6726 | 67.26% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| 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 | 97.78% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.34% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.33% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.39% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.95% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.63% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.33% | 97.09% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 87.85% | 91.65% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.40% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.53% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.59% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.56% | 82.69% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.04% | 85.14% |
| CHEMBL5028 | O14672 | ADAM10 | 83.44% | 97.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.34% | 83.82% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.56% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.06% | 95.56% |
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 | 101366090 |
| LOTUS | LTS0221235 |
| wikiData | Q104996377 |