Methyl 3-(1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl)-7-hydroxy-6-methylbicyclo[4.3.1]dec-1(9)-ene-2-carboxylate
| Internal ID | cf8e118a-a36a-415c-a837-c01adadf401b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | methyl 3-(1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl)-7-hydroxy-6-methylbicyclo[4.3.1]dec-1(9)-ene-2-carboxylate |
| SMILES (Canonical) | CC(=O)OCC(=CCC(C(C)(C)O)O)C1CCC2(CC(=CCC2O)C1C(=O)OC)C |
| SMILES (Isomeric) | CC(=O)OCC(=CCC(C(C)(C)O)O)C1CCC2(CC(=CCC2O)C1C(=O)OC)C |
| InChI | InChI=1S/C23H36O7/c1-14(24)30-13-16(7-8-18(25)22(2,3)28)17-10-11-23(4)12-15(6-9-19(23)26)20(17)21(27)29-5/h6-7,17-20,25-26,28H,8-13H2,1-5H3 |
| InChI Key | SKUXBRSPQCLBOB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H36O7 |
| Molecular Weight | 424.50 g/mol |
| Exact Mass | 424.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.28 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of Methyl 3-(1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl)-7-hydroxy-6-methylbicyclo[4.3.1]dec-1(9)-ene-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/10abdcb0-8312-11ee-946f-792aaa0953c0.jpg "2D Structure of Methyl 3-(1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl)-7-hydroxy-6-methylbicyclo[4.3.1]dec-1(9)-ene-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9777 | 97.77% |
| Caco-2 | - | 0.5935 | 59.35% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.9073 | 90.73% |
| OATP2B1 inhibitior | - | 0.8618 | 86.18% |
| OATP1B1 inhibitior | + | 0.9008 | 90.08% |
| OATP1B3 inhibitior | + | 0.8733 | 87.33% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7292 | 72.92% |
| BSEP inhibitior | + | 0.7861 | 78.61% |
| P-glycoprotein inhibitior | - | 0.5467 | 54.67% |
| P-glycoprotein substrate | - | 0.5138 | 51.38% |
| CYP3A4 substrate | + | 0.6726 | 67.26% |
| CYP2C9 substrate | - | 0.8070 | 80.70% |
| CYP2D6 substrate | - | 0.8762 | 87.62% |
| CYP3A4 inhibition | - | 0.8037 | 80.37% |
| CYP2C9 inhibition | - | 0.6113 | 61.13% |
| CYP2C19 inhibition | - | 0.8083 | 80.83% |
| CYP2D6 inhibition | - | 0.9200 | 92.00% |
| CYP1A2 inhibition | - | 0.7794 | 77.94% |
| CYP2C8 inhibition | + | 0.5093 | 50.93% |
| CYP inhibitory promiscuity | - | 0.9607 | 96.07% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7220 | 72.20% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9081 | 90.81% |
| Skin irritation | - | 0.6484 | 64.84% |
| Skin corrosion | - | 0.9574 | 95.74% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4380 | 43.80% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5076 | 50.76% |
| skin sensitisation | - | 0.8068 | 80.68% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5492 | 54.92% |
| Estrogen receptor binding | + | 0.7868 | 78.68% |
| Androgen receptor binding | + | 0.6362 | 63.62% |
| Thyroid receptor binding | + | 0.6050 | 60.50% |
| Glucocorticoid receptor binding | + | 0.7778 | 77.78% |
| Aromatase binding | - | 0.5106 | 51.06% |
| PPAR gamma | + | 0.6674 | 66.74% |
| Honey bee toxicity | - | 0.6788 | 67.88% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9884 | 98.84% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.58% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.13% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.80% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.72% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.48% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.51% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.52% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.20% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.83% | 95.89% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.58% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.36% | 95.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.08% | 96.90% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.70% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 84.03% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.84% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.42% | 92.88% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.04% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.82% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.55% | 94.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.62% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.54% | 97.14% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.48% | 85.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73060792 |
| LOTUS | LTS0219315 |
| wikiData | Q105255059 |