methyl (2S)-2-[(3R,6R)-6-[(2S,3aS,4R,9bS)-3a,4,7,9b-tetramethyl-2,3,4,5-tetrahydrobenzo[g][1]benzofuran-2-yl]-6-methyldioxan-3-yl]propanoate
| Internal ID | 01abf995-caec-4e41-863b-e1c32ad38eeb |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | methyl (2S)-2-[(3R,6R)-6-[(2S,3aS,4R,9bS)-3a,4,7,9b-tetramethyl-2,3,4,5-tetrahydrobenzo[g][1]benzofuran-2-yl]-6-methyldioxan-3-yl]propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H36O5/c1-15-8-9-19-18(12-15)13-16(2)23(4)14-21(28-25(19,23)6)24(5)11-10-20(29-30-24)17(3)22(26)27-7/h8-9,12,16-17,20-21H,10-11,13-14H2,1-7H3/t16-,17+,20-,21+,23+,24-,25-/m1/s1 |
| InChI Key | SZMDSEBGARTKFL-ZTQMRLQUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O5 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 54.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.88 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of methyl (2S)-2-[(3R,6R)-6-[(2S,3aS,4R,9bS)-3a,4,7,9b-tetramethyl-2,3,4,5-tetrahydrobenzo[g][1]benzofuran-2-yl]-6-methyldioxan-3-yl]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/73c9cc10-8445-11ee-b3a9-bd4e373e26d9.jpg "2D Structure of methyl (2S)-2-[(3R,6R)-6-[(2S,3aS,4R,9bS)-3a,4,7,9b-tetramethyl-2,3,4,5-tetrahydrobenzo[g][1]benzofuran-2-yl]-6-methyldioxan-3-yl]propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9834 | 98.34% |
| Caco-2 | + | 0.6238 | 62.38% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6112 | 61.12% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8893 | 88.93% |
| OATP1B3 inhibitior | + | 0.9517 | 95.17% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8078 | 80.78% |
| P-glycoprotein inhibitior | + | 0.7215 | 72.15% |
| P-glycoprotein substrate | + | 0.5701 | 57.01% |
| CYP3A4 substrate | + | 0.6969 | 69.69% |
| CYP2C9 substrate | - | 0.7874 | 78.74% |
| CYP2D6 substrate | - | 0.8195 | 81.95% |
| CYP3A4 inhibition | - | 0.7515 | 75.15% |
| CYP2C9 inhibition | - | 0.7916 | 79.16% |
| CYP2C19 inhibition | - | 0.7744 | 77.44% |
| CYP2D6 inhibition | - | 0.9287 | 92.87% |
| CYP1A2 inhibition | - | 0.6785 | 67.85% |
| CYP2C8 inhibition | + | 0.5607 | 56.07% |
| CYP inhibitory promiscuity | - | 0.7037 | 70.37% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5906 | 59.06% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | - | 0.9105 | 91.05% |
| Skin irritation | - | 0.7761 | 77.61% |
| Skin corrosion | - | 0.9466 | 94.66% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6961 | 69.61% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5467 | 54.67% |
| skin sensitisation | - | 0.8761 | 87.61% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8222 | 82.22% |
| Acute Oral Toxicity (c) | II | 0.3108 | 31.08% |
| Estrogen receptor binding | + | 0.8536 | 85.36% |
| Androgen receptor binding | + | 0.7107 | 71.07% |
| Thyroid receptor binding | + | 0.7917 | 79.17% |
| Glucocorticoid receptor binding | + | 0.7488 | 74.88% |
| Aromatase binding | + | 0.7054 | 70.54% |
| PPAR gamma | + | 0.7402 | 74.02% |
| Honey bee toxicity | - | 0.8048 | 80.48% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9836 | 98.36% |
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 | 98.71% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.65% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.21% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.40% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.99% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.84% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.47% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.16% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.50% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.61% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 85.51% | 97.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.41% | 89.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.95% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.24% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.24% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.18% | 93.56% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.81% | 97.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.80% | 90.71% |
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 | 162946274 |
| LOTUS | LTS0014420 |
| wikiData | Q105264247 |