[1,2,13,17-Tetramethyl-7-(4-methylpent-3-enyl)-6,16,20-trioxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-7,14-dien-19-yl] acetate
| Internal ID | 09e8bf5d-60dd-49ab-a0c4-11bce7e11a38 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | [1,2,13,17-tetramethyl-7-(4-methylpent-3-enyl)-6,16,20-trioxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-7,14-dien-19-yl] acetate |
| SMILES (Canonical) | CC1C2C(C(=O)C3(C(C2(C=CC1=O)C)CCC4C3(CC5C4=C(C(=O)O5)CCC=C(C)C)C)C)OC(=O)C |
| SMILES (Isomeric) | CC1C2C(C(=O)C3(C(C2(C=CC1=O)C)CCC4C3(CC5C4=C(C(=O)O5)CCC=C(C)C)C)C)OC(=O)C |
| InChI | InChI=1S/C31H40O6/c1-16(2)9-8-10-19-24-20-11-12-23-29(5)14-13-21(33)17(3)25(29)26(36-18(4)32)27(34)31(23,7)30(20,6)15-22(24)37-28(19)35/h9,13-14,17,20,22-23,25-26H,8,10-12,15H2,1-7H3 |
| InChI Key | UJLGIFPRBONJKE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H40O6 |
| Molecular Weight | 508.60 g/mol |
| Exact Mass | 508.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 86.70 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.31 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [1,2,13,17-Tetramethyl-7-(4-methylpent-3-enyl)-6,16,20-trioxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-7,14-dien-19-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e1a189e0-8264-11ee-97a1-052233b7b814.jpg "2D Structure of [1,2,13,17-Tetramethyl-7-(4-methylpent-3-enyl)-6,16,20-trioxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-7,14-dien-19-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | - | 0.6674 | 66.74% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7934 | 79.34% |
| OATP2B1 inhibitior | - | 0.7197 | 71.97% |
| OATP1B1 inhibitior | + | 0.7662 | 76.62% |
| OATP1B3 inhibitior | - | 0.3370 | 33.70% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9819 | 98.19% |
| P-glycoprotein inhibitior | + | 0.8801 | 88.01% |
| P-glycoprotein substrate | + | 0.5490 | 54.90% |
| CYP3A4 substrate | + | 0.7029 | 70.29% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9138 | 91.38% |
| CYP3A4 inhibition | - | 0.5588 | 55.88% |
| CYP2C9 inhibition | - | 0.7778 | 77.78% |
| CYP2C19 inhibition | - | 0.7476 | 74.76% |
| CYP2D6 inhibition | - | 0.9205 | 92.05% |
| CYP1A2 inhibition | - | 0.7981 | 79.81% |
| CYP2C8 inhibition | + | 0.5668 | 56.68% |
| CYP inhibitory promiscuity | - | 0.6949 | 69.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5875 | 58.75% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9265 | 92.65% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9270 | 92.70% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7408 | 74.08% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5059 | 50.59% |
| skin sensitisation | - | 0.7709 | 77.09% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7398 | 73.98% |
| Acute Oral Toxicity (c) | III | 0.5847 | 58.47% |
| Estrogen receptor binding | + | 0.8328 | 83.28% |
| Androgen receptor binding | + | 0.7281 | 72.81% |
| Thyroid receptor binding | + | 0.6360 | 63.60% |
| Glucocorticoid receptor binding | + | 0.8788 | 87.88% |
| Aromatase binding | + | 0.6959 | 69.59% |
| PPAR gamma | + | 0.7412 | 74.12% |
| Honey bee toxicity | - | 0.7096 | 70.96% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 | 97.47% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.63% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.27% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.49% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.07% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.20% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.16% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.61% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.17% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.98% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.90% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.78% | 97.09% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.76% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.55% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.97% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.77% | 94.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.72% | 94.80% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.29% | 93.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.29% | 97.50% |
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 | 162815626 |
| LOTUS | LTS0239078 |
| wikiData | Q104198275 |