ethyl (1R,6S,7E)-6-hydroxy-8,15,15-trimethyl-4-methylidene-10-oxobicyclo[9.3.1]pentadeca-7,11-diene-12-carboxylate
| Internal ID | 04a0e99c-82b5-4772-90b1-398f7cd89ea2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | ethyl (1R,6S,7E)-6-hydroxy-8,15,15-trimethyl-4-methylidene-10-oxobicyclo[9.3.1]pentadeca-7,11-diene-12-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O4/c1-6-26-21(25)18-10-9-16-8-7-14(2)11-17(23)12-15(3)13-19(24)20(18)22(16,4)5/h12,16-17,23H,2,6-11,13H2,1,3-5H3/b15-12+/t16-,17+/m1/s1 |
| InChI Key | GZEDVIPVFYXKDH-ODQHEUEKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O4 |
| Molecular Weight | 360.50 g/mol |
| Exact Mass | 360.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.29 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of ethyl (1R,6S,7E)-6-hydroxy-8,15,15-trimethyl-4-methylidene-10-oxobicyclo[9.3.1]pentadeca-7,11-diene-12-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/07/cespihypotin-l.jpg "2D Structure of ethyl (1R,6S,7E)-6-hydroxy-8,15,15-trimethyl-4-methylidene-10-oxobicyclo[9.3.1]pentadeca-7,11-diene-12-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | + | 0.7106 | 71.06% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8286 | 82.86% |
| OATP2B1 inhibitior | - | 0.8626 | 86.26% |
| OATP1B1 inhibitior | + | 0.8686 | 86.86% |
| OATP1B3 inhibitior | + | 0.9338 | 93.38% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8021 | 80.21% |
| P-glycoprotein inhibitior | - | 0.6172 | 61.72% |
| P-glycoprotein substrate | - | 0.7329 | 73.29% |
| CYP3A4 substrate | + | 0.6661 | 66.61% |
| CYP2C9 substrate | - | 0.7828 | 78.28% |
| CYP2D6 substrate | - | 0.8993 | 89.93% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.7418 | 74.18% |
| CYP2C19 inhibition | - | 0.8410 | 84.10% |
| CYP2D6 inhibition | - | 0.8735 | 87.35% |
| CYP1A2 inhibition | - | 0.8173 | 81.73% |
| CYP2C8 inhibition | - | 0.6331 | 63.31% |
| CYP inhibitory promiscuity | - | 0.8869 | 88.69% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6735 | 67.35% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | - | 0.8111 | 81.11% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9697 | 96.97% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4238 | 42.38% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5493 | 54.93% |
| skin sensitisation | - | 0.6824 | 68.24% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6113 | 61.13% |
| Acute Oral Toxicity (c) | III | 0.8530 | 85.30% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.6270 | 62.70% |
| Thyroid receptor binding | - | 0.5807 | 58.07% |
| Glucocorticoid receptor binding | + | 0.6745 | 67.45% |
| Aromatase binding | - | 0.5477 | 54.77% |
| PPAR gamma | + | 0.6152 | 61.52% |
| Honey bee toxicity | - | 0.8677 | 86.77% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9967 | 99.67% |
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 | 97.54% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.91% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.20% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.34% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.29% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.13% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.33% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.80% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.48% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.33% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.27% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.04% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.03% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.86% | 90.71% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.76% | 96.43% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.39% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.62% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.18% | 92.50% |
| CHEMBL5028 | O14672 | ADAM10 | 80.24% | 97.50% |
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compound!
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