5-Ethenyl-3,9,10-trihydroxy-6-methoxy-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-en-8-one
| Internal ID | d498068c-bc92-40b4-a550-94afbdf50316 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids |
| IUPAC Name | 5-ethenyl-3,9,10-trihydroxy-6-methoxy-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-en-8-one |
| SMILES (Canonical) | CC1(CCCC23C1(C(C(=O)C4=C2C(CC(C4OC)(C)C=C)O)(OC3)O)O)C |
| SMILES (Isomeric) | CC1(CCCC23C1(C(C(=O)C4=C2C(CC(C4OC)(C)C=C)O)(OC3)O)O)C |
| InChI | InChI=1S/C21H30O6/c1-6-18(4)10-12(22)14-13(16(18)26-5)15(23)20(24)21(25)17(2,3)8-7-9-19(14,21)11-27-20/h6,12,16,22,24-25H,1,7-11H2,2-5H3 |
| InChI Key | VCNLMXIMSMCNMZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O6 |
| Molecular Weight | 378.50 g/mol |
| Exact Mass | 378.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.48 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 5-Ethenyl-3,9,10-trihydroxy-6-methoxy-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-en-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/cf655730-86c6-11ee-80ce-958ca552102f.jpg "2D Structure of 5-Ethenyl-3,9,10-trihydroxy-6-methoxy-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-en-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9794 | 97.94% |
| Caco-2 | - | 0.5723 | 57.23% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8041 | 80.41% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.8885 | 88.85% |
| OATP1B3 inhibitior | + | 0.9265 | 92.65% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7292 | 72.92% |
| BSEP inhibitior | - | 0.6856 | 68.56% |
| P-glycoprotein inhibitior | - | 0.7767 | 77.67% |
| P-glycoprotein substrate | - | 0.6952 | 69.52% |
| CYP3A4 substrate | + | 0.6656 | 66.56% |
| CYP2C9 substrate | - | 0.8016 | 80.16% |
| CYP2D6 substrate | - | 0.8588 | 85.88% |
| CYP3A4 inhibition | - | 0.6859 | 68.59% |
| CYP2C9 inhibition | - | 0.5503 | 55.03% |
| CYP2C19 inhibition | - | 0.7117 | 71.17% |
| CYP2D6 inhibition | - | 0.9303 | 93.03% |
| CYP1A2 inhibition | - | 0.6463 | 64.63% |
| CYP2C8 inhibition | - | 0.7545 | 75.45% |
| CYP inhibitory promiscuity | - | 0.9363 | 93.63% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5591 | 55.91% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.9382 | 93.82% |
| Skin irritation | - | 0.5327 | 53.27% |
| Skin corrosion | - | 0.9344 | 93.44% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3723 | 37.23% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6086 | 60.86% |
| skin sensitisation | - | 0.8548 | 85.48% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.7274 | 72.74% |
| Acute Oral Toxicity (c) | III | 0.4210 | 42.10% |
| Estrogen receptor binding | + | 0.6850 | 68.50% |
| Androgen receptor binding | + | 0.7708 | 77.08% |
| Thyroid receptor binding | + | 0.6073 | 60.73% |
| Glucocorticoid receptor binding | + | 0.6691 | 66.91% |
| Aromatase binding | + | 0.7324 | 73.24% |
| PPAR gamma | - | 0.5081 | 50.81% |
| Honey bee toxicity | - | 0.5851 | 58.51% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9930 | 99.30% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.99% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.93% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.09% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.42% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.42% | 94.75% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.57% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.77% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.31% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.60% | 91.07% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.60% | 91.24% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.97% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.88% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.35% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.77% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.17% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.98% | 96.77% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.85% | 92.94% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.98% | 94.78% |
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 | 163060343 |
| LOTUS | LTS0203206 |
| wikiData | Q104199226 |