methyl (1R,9S)-3-hydroxy-5,9-dimethyl-11-oxo-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
| Internal ID | 6e661a9c-8329-46da-b365-72aeaabd192e |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives |
| IUPAC Name | methyl (1R,9S)-3-hydroxy-5,9-dimethyl-11-oxo-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate |
| SMILES (Canonical) | CC1=CC2=C(C3CC(=O)CC(C3)(O2)C)C(=C1C(=O)OC)O |
| SMILES (Isomeric) | CC1=CC2=C([C@H]3CC(=O)C[C@](C3)(O2)C)C(=C1C(=O)OC)O |
| InChI | InChI=1S/C16H18O5/c1-8-4-11-13(14(18)12(8)15(19)20-3)9-5-10(17)7-16(2,6-9)21-11/h4,9,18H,5-7H2,1-3H3/t9-,16-/m0/s1 |
| InChI Key | FDHGGZIWOGOPMQ-FVMDXXJSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H18O5 |
| Molecular Weight | 290.31 g/mol |
| Exact Mass | 290.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.47 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of methyl (1R,9S)-3-hydroxy-5,9-dimethyl-11-oxo-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/d53912a0-8558-11ee-a2c2-7b827c9fbe47.jpg "2D Structure of methyl (1R,9S)-3-hydroxy-5,9-dimethyl-11-oxo-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9361 | 93.61% |
| Caco-2 | + | 0.6805 | 68.05% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7209 | 72.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8895 | 88.95% |
| OATP1B3 inhibitior | + | 0.9603 | 96.03% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6705 | 67.05% |
| P-glycoprotein inhibitior | - | 0.9034 | 90.34% |
| P-glycoprotein substrate | - | 0.7649 | 76.49% |
| CYP3A4 substrate | + | 0.6549 | 65.49% |
| CYP2C9 substrate | + | 0.6211 | 62.11% |
| CYP2D6 substrate | - | 0.8416 | 84.16% |
| CYP3A4 inhibition | - | 0.8241 | 82.41% |
| CYP2C9 inhibition | - | 0.8258 | 82.58% |
| CYP2C19 inhibition | - | 0.8859 | 88.59% |
| CYP2D6 inhibition | - | 0.9384 | 93.84% |
| CYP1A2 inhibition | + | 0.5935 | 59.35% |
| CYP2C8 inhibition | + | 0.4887 | 48.87% |
| CYP inhibitory promiscuity | - | 0.9105 | 91.05% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9313 | 93.13% |
| Carcinogenicity (trinary) | Non-required | 0.6079 | 60.79% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | + | 0.5289 | 52.89% |
| Skin irritation | - | 0.7560 | 75.60% |
| Skin corrosion | - | 0.9424 | 94.24% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6496 | 64.96% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.6100 | 61.00% |
| skin sensitisation | - | 0.9112 | 91.12% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.4776 | 47.76% |
| Acute Oral Toxicity (c) | I | 0.3960 | 39.60% |
| Estrogen receptor binding | + | 0.5443 | 54.43% |
| Androgen receptor binding | + | 0.5592 | 55.92% |
| Thyroid receptor binding | + | 0.5410 | 54.10% |
| Glucocorticoid receptor binding | + | 0.6716 | 67.16% |
| Aromatase binding | - | 0.5228 | 52.28% |
| PPAR gamma | + | 0.5756 | 57.56% |
| Honey bee toxicity | - | 0.9309 | 93.09% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9530 | 95.30% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.99% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.73% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.29% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.11% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.36% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.99% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.75% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.53% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.63% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.63% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.53% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.18% | 91.19% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.64% | 82.38% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.50% | 92.62% |
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 | 163101060 |
| LOTUS | LTS0154555 |
| wikiData | Q104993585 |