dimethyl (3R,6S,7R,10R)-7,10-dihydroxy-10-methyl-8-oxo-3-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-1(14),12-diene-6,14-dicarboxylate
| Internal ID | 79bad2a2-9e99-40a1-80d3-21bc8c2ac91b |
| Taxonomy | Organoheterocyclic compounds > Furans > Furoic acid and derivatives > Furoic acid esters |
| IUPAC Name | dimethyl (3R,6S,7R,10R)-7,10-dihydroxy-10-methyl-8-oxo-3-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-1(14),12-diene-6,14-dicarboxylate |
| SMILES (Canonical) | CC(=C)C1CCC(C(C(=O)CC(CC2=CC(=C(C1)O2)C(=O)OC)(C)O)O)C(=O)OC |
| SMILES (Isomeric) | CC(=C)[C@@H]1CC[C@@H]([C@H](C(=O)C[C@](CC2=CC(=C(C1)O2)C(=O)OC)(C)O)O)C(=O)OC |
| InChI | InChI=1S/C22H30O8/c1-12(2)13-6-7-15(20(25)28-4)19(24)17(23)11-22(3,27)10-14-9-16(21(26)29-5)18(8-13)30-14/h9,13,15,19,24,27H,1,6-8,10-11H2,2-5H3/t13-,15+,19-,22-/m1/s1 |
| InChI Key | YRXOAIMFDGABGW-FYVJEAPESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O8 |
| Molecular Weight | 422.50 g/mol |
| Exact Mass | 422.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.00 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of dimethyl (3R,6S,7R,10R)-7,10-dihydroxy-10-methyl-8-oxo-3-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-1(14),12-diene-6,14-dicarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/880b9860-87a7-11ee-bf3c-7bd0ab959529.jpg "2D Structure of dimethyl (3R,6S,7R,10R)-7,10-dihydroxy-10-methyl-8-oxo-3-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-1(14),12-diene-6,14-dicarboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9807 | 98.07% |
| Caco-2 | + | 0.5278 | 52.78% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5971 | 59.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8852 | 88.52% |
| OATP1B3 inhibitior | + | 0.8529 | 85.29% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8571 | 85.71% |
| BSEP inhibitior | + | 0.6745 | 67.45% |
| P-glycoprotein inhibitior | - | 0.4791 | 47.91% |
| P-glycoprotein substrate | + | 0.5624 | 56.24% |
| CYP3A4 substrate | + | 0.6585 | 65.85% |
| CYP2C9 substrate | - | 0.5895 | 58.95% |
| CYP2D6 substrate | - | 0.8760 | 87.60% |
| CYP3A4 inhibition | - | 0.5374 | 53.74% |
| CYP2C9 inhibition | - | 0.6545 | 65.45% |
| CYP2C19 inhibition | - | 0.6495 | 64.95% |
| CYP2D6 inhibition | - | 0.9342 | 93.42% |
| CYP1A2 inhibition | + | 0.8049 | 80.49% |
| CYP2C8 inhibition | + | 0.5634 | 56.34% |
| CYP inhibitory promiscuity | - | 0.9396 | 93.96% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5561 | 55.61% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.8759 | 87.59% |
| Skin irritation | - | 0.6101 | 61.01% |
| Skin corrosion | - | 0.9304 | 93.04% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4351 | 43.51% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5315 | 53.15% |
| skin sensitisation | - | 0.8389 | 83.89% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.7636 | 76.36% |
| Acute Oral Toxicity (c) | II | 0.4610 | 46.10% |
| Estrogen receptor binding | + | 0.7087 | 70.87% |
| Androgen receptor binding | + | 0.5504 | 55.04% |
| Thyroid receptor binding | + | 0.5324 | 53.24% |
| Glucocorticoid receptor binding | + | 0.7511 | 75.11% |
| Aromatase binding | + | 0.5424 | 54.24% |
| PPAR gamma | + | 0.6919 | 69.19% |
| Honey bee toxicity | - | 0.7819 | 78.19% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9922 | 99.22% |
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 | 99.10% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.74% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.93% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.26% | 96.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 90.06% | 91.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.94% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.69% | 97.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.57% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.57% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.44% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.34% | 91.07% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.26% | 97.05% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.69% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.45% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.30% | 94.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.02% | 97.14% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.89% | 96.90% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.86% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.75% | 92.94% |
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 | 162947668 |
| LOTUS | LTS0268778 |
| wikiData | Q105353220 |