dimethyl (1R,3S,5E,10R,11Z)-10-hydroxy-1-methoxy-10-methyl-8-oxo-3-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,11,13-triene-6,14-dicarboxylate
| Internal ID | 6293bb0d-1073-4cdc-9514-8a0e02a6b8c7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | dimethyl (1R,3S,5E,10R,11Z)-10-hydroxy-1-methoxy-10-methyl-8-oxo-3-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,11,13-triene-6,14-dicarboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H30O8/c1-14(2)16-8-7-15(20(25)28-4)9-17(24)12-22(3,27)13-18-10-19(21(26)29-5)23(11-16,30-6)31-18/h7,10,13,16,27H,1,8-9,11-12H2,2-6H3/b15-7+,18-13-/t16-,22+,23+/m0/s1 |
| InChI Key | MRNBCVZNASEYRL-JEMINLPESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H30O8 |
| Molecular Weight | 434.50 g/mol |
| Exact Mass | 434.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of dimethyl (1R,3S,5E,10R,11Z)-10-hydroxy-1-methoxy-10-methyl-8-oxo-3-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,11,13-triene-6,14-dicarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/c8af1840-81d0-11ee-a3d1-15f55ef6912b.jpg "2D Structure of dimethyl (1R,3S,5E,10R,11Z)-10-hydroxy-1-methoxy-10-methyl-8-oxo-3-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,11,13-triene-6,14-dicarboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9840 | 98.40% |
| Caco-2 | + | 0.5188 | 51.88% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5737 | 57.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8683 | 86.83% |
| OATP1B3 inhibitior | + | 0.9165 | 91.65% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9501 | 95.01% |
| P-glycoprotein inhibitior | + | 0.6688 | 66.88% |
| P-glycoprotein substrate | - | 0.5570 | 55.70% |
| CYP3A4 substrate | + | 0.6950 | 69.50% |
| CYP2C9 substrate | - | 0.8071 | 80.71% |
| CYP2D6 substrate | - | 0.9027 | 90.27% |
| CYP3A4 inhibition | + | 0.5175 | 51.75% |
| CYP2C9 inhibition | - | 0.8439 | 84.39% |
| CYP2C19 inhibition | - | 0.8888 | 88.88% |
| CYP2D6 inhibition | - | 0.9551 | 95.51% |
| CYP1A2 inhibition | - | 0.5294 | 52.94% |
| CYP2C8 inhibition | + | 0.4770 | 47.70% |
| CYP inhibitory promiscuity | - | 0.9422 | 94.22% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.4764 | 47.64% |
| Eye corrosion | - | 0.9769 | 97.69% |
| Eye irritation | - | 0.8633 | 86.33% |
| Skin irritation | - | 0.5281 | 52.81% |
| Skin corrosion | - | 0.9105 | 91.05% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5283 | 52.83% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7760 | 77.60% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.8371 | 83.71% |
| Acute Oral Toxicity (c) | II | 0.4252 | 42.52% |
| Estrogen receptor binding | + | 0.7557 | 75.57% |
| Androgen receptor binding | + | 0.5557 | 55.57% |
| Thyroid receptor binding | + | 0.6674 | 66.74% |
| Glucocorticoid receptor binding | + | 0.8438 | 84.38% |
| Aromatase binding | + | 0.6553 | 65.53% |
| PPAR gamma | + | 0.7658 | 76.58% |
| Honey bee toxicity | - | 0.7138 | 71.38% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9745 | 97.45% |
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 | 99.14% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.50% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.17% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.86% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.53% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.98% | 85.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.78% | 91.07% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.72% | 91.24% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.08% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.46% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.14% | 96.77% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.74% | 85.30% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.21% | 97.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.23% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.18% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.81% | 94.73% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.14% | 80.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.00% | 94.33% |
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 | 162984576 |
| LOTUS | LTS0241271 |
| wikiData | Q105170726 |