(2S,3R,5S)-2-(1,3-benzodioxol-5-ylmethyl)-5-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one
| Internal ID | a58faea3-3479-4f8a-997b-65ca87c2fe83 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | (2S,3R,5S)-2-(1,3-benzodioxol-5-ylmethyl)-5-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one |
| SMILES (Canonical) | CC1C(OC2=CC(=O)C(C=C12)(CC=C)OC)CC3=CC4=C(C=C3)OCO4 |
| SMILES (Isomeric) | C[C@H]1[C@@H](OC2=CC(=O)[C@@](C=C12)(CC=C)OC)CC3=CC4=C(C=C3)OCO4 |
| InChI | InChI=1S/C21H22O5/c1-4-7-21(23-3)11-15-13(2)17(26-18(15)10-20(21)22)8-14-5-6-16-19(9-14)25-12-24-16/h4-6,9-11,13,17H,1,7-8,12H2,2-3H3/t13-,17+,21+/m1/s1 |
| InChI Key | MTLJGULDLAKMRZ-JRQSSSKMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22O5 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 54.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.35 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.6101 | 61.01% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7352 | 73.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8942 | 89.42% |
| OATP1B3 inhibitior | + | 0.9229 | 92.29% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8465 | 84.65% |
| P-glycoprotein inhibitior | + | 0.6774 | 67.74% |
| P-glycoprotein substrate | - | 0.6428 | 64.28% |
| CYP3A4 substrate | + | 0.6080 | 60.80% |
| CYP2C9 substrate | - | 0.6020 | 60.20% |
| CYP2D6 substrate | - | 0.8485 | 84.85% |
| CYP3A4 inhibition | + | 0.9233 | 92.33% |
| CYP2C9 inhibition | - | 0.5059 | 50.59% |
| CYP2C19 inhibition | + | 0.7933 | 79.33% |
| CYP2D6 inhibition | - | 0.6534 | 65.34% |
| CYP1A2 inhibition | - | 0.5245 | 52.45% |
| CYP2C8 inhibition | - | 0.6285 | 62.85% |
| CYP inhibitory promiscuity | + | 0.8826 | 88.26% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5394 | 53.94% |
| Eye corrosion | - | 0.9813 | 98.13% |
| Eye irritation | - | 0.9144 | 91.44% |
| Skin irritation | - | 0.7234 | 72.34% |
| Skin corrosion | - | 0.9356 | 93.56% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3853 | 38.53% |
| Micronuclear | + | 0.5292 | 52.92% |
| Hepatotoxicity | + | 0.6926 | 69.26% |
| skin sensitisation | + | 0.4800 | 48.00% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6593 | 65.93% |
| Acute Oral Toxicity (c) | III | 0.4756 | 47.56% |
| Estrogen receptor binding | + | 0.8095 | 80.95% |
| Androgen receptor binding | + | 0.6606 | 66.06% |
| Thyroid receptor binding | + | 0.6833 | 68.33% |
| Glucocorticoid receptor binding | + | 0.7575 | 75.75% |
| Aromatase binding | + | 0.6432 | 64.32% |
| PPAR gamma | + | 0.5362 | 53.62% |
| Honey bee toxicity | - | 0.6941 | 69.41% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9902 | 99.02% |
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 |
|---|---|---|---|---|
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 98.84% | 94.80% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.38% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.16% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.59% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.11% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 94.94% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.86% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.47% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.31% | 86.33% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 91.20% | 80.96% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 90.93% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.77% | 93.40% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.81% | 91.49% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.06% | 97.25% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.82% | 85.30% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.70% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.18% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.47% | 95.89% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.05% | 89.34% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.96% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.62% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.45% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.31% | 97.09% |
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 | 162886188 |
| LOTUS | LTS0047931 |
| wikiData | Q105171768 |