6-Hydroxy-3-(1-hydroxy-4-methylpent-3-enyl)-7-methoxy-2,3,4-trimethyl-2,6,7,8-tetrahydrobenzo[g][1]benzofuran-9-one
| Internal ID | 395d21d3-8da0-4e69-a3a8-6c388e4437f2 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | 6-hydroxy-3-(1-hydroxy-4-methylpent-3-enyl)-7-methoxy-2,3,4-trimethyl-2,6,7,8-tetrahydrobenzo[g][1]benzofuran-9-one |
| SMILES (Canonical) | CC1C(C2=C(O1)C3=C(C=C2C)C(C(CC3=O)OC)O)(C)C(CC=C(C)C)O |
| SMILES (Isomeric) | CC1C(C2=C(O1)C3=C(C=C2C)C(C(CC3=O)OC)O)(C)C(CC=C(C)C)O |
| InChI | InChI=1S/C22H30O5/c1-11(2)7-8-17(24)22(5)13(4)27-21-18-14(9-12(3)19(21)22)20(25)16(26-6)10-15(18)23/h7,9,13,16-17,20,24-25H,8,10H2,1-6H3 |
| InChI Key | YTSDPGXQZGDXTJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O5 |
| Molecular Weight | 374.50 g/mol |
| Exact Mass | 374.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.39 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 6-Hydroxy-3-(1-hydroxy-4-methylpent-3-enyl)-7-methoxy-2,3,4-trimethyl-2,6,7,8-tetrahydrobenzo[g][1]benzofuran-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/54c59bf0-80e3-11ee-9057-8d5967720dfc.jpg "2D Structure of 6-Hydroxy-3-(1-hydroxy-4-methylpent-3-enyl)-7-methoxy-2,3,4-trimethyl-2,6,7,8-tetrahydrobenzo[g][1]benzofuran-9-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5603 | 56.03% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6290 | 62.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8716 | 87.16% |
| OATP1B3 inhibitior | + | 0.8884 | 88.84% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5685 | 56.85% |
| P-glycoprotein inhibitior | - | 0.5116 | 51.16% |
| P-glycoprotein substrate | + | 0.5155 | 51.55% |
| CYP3A4 substrate | + | 0.6628 | 66.28% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.7866 | 78.66% |
| CYP3A4 inhibition | - | 0.6523 | 65.23% |
| CYP2C9 inhibition | + | 0.5338 | 53.38% |
| CYP2C19 inhibition | + | 0.6303 | 63.03% |
| CYP2D6 inhibition | - | 0.7789 | 77.89% |
| CYP1A2 inhibition | + | 0.7023 | 70.23% |
| CYP2C8 inhibition | + | 0.5408 | 54.08% |
| CYP inhibitory promiscuity | + | 0.7272 | 72.72% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5076 | 50.76% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.8973 | 89.73% |
| Skin irritation | - | 0.7168 | 71.68% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6637 | 66.37% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5656 | 56.56% |
| skin sensitisation | - | 0.6841 | 68.41% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6707 | 67.07% |
| Acute Oral Toxicity (c) | III | 0.4279 | 42.79% |
| Estrogen receptor binding | + | 0.7282 | 72.82% |
| Androgen receptor binding | + | 0.6667 | 66.67% |
| Thyroid receptor binding | + | 0.7209 | 72.09% |
| Glucocorticoid receptor binding | + | 0.6897 | 68.97% |
| Aromatase binding | - | 0.5396 | 53.96% |
| PPAR gamma | + | 0.7480 | 74.80% |
| Honey bee toxicity | - | 0.5375 | 53.75% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9689 | 96.89% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.35% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.25% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.10% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.96% | 91.11% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 92.87% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.54% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.02% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.88% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.65% | 94.73% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.54% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.53% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.20% | 99.23% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.79% | 91.24% |
| CHEMBL240 | Q12809 | HERG | 85.45% | 89.76% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.22% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.99% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.19% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.75% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.35% | 91.19% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.91% | 89.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.87% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.46% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162814466 |
| LOTUS | LTS0052003 |
| wikiData | Q104202065 |