NCGC00386098-01_C21H22O6_11-Hydroxy-3-[(1E)-3-hydroxy-3-methyl-1-buten-1-yl]-4-methoxy-9-methyl-5H,7H-dibenzo[b,g][1,5]dioxocin-5-one
| Internal ID | d9574945-b688-4812-a8c7-df9d46130a27 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers |
| IUPAC Name | 6-hydroxy-2-[(E)-3-hydroxy-3-methylbut-1-enyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one |
| SMILES (Canonical) | CC1=CC2=C(C(=C1)O)OC3=C(C(=C(C=C3)C=CC(C)(C)O)OC)C(=O)OC2 |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1)O)OC3=C(C(=C(C=C3)/C=C/C(C)(C)O)OC)C(=O)OC2 |
| InChI | InChI=1S/C21H22O6/c1-12-9-14-11-26-20(23)17-16(27-18(14)15(22)10-12)6-5-13(19(17)25-4)7-8-21(2,3)24/h5-10,22,24H,11H2,1-4H3/b8-7+ |
| InChI Key | CDCIKAPGWWMGGE-BQYQJAHWSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C21H22O6 |
| Molecular Weight | 370.40 g/mol |
| Exact Mass | 370.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.96 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| NCGC00386098-01 |
| NCGC00386098-01_C21H22O6_11-Hydroxy-3-[(1E)-3-hydroxy-3-methyl-1-buten-1-yl]-4-methoxy-9-methyl-5H,7H-dibenzo[b,g][1,5]dioxocin-5-one |
![2D Structure of NCGC00386098-01_C21H22O6_11-Hydroxy-3-[(1E)-3-hydroxy-3-methyl-1-buten-1-yl]-4-methoxy-9-methyl-5H,7H-dibenzo[b,g][1,5]dioxocin-5-one](https://plantaedb.com/storage/docs/compounds/2023/07/42c8e7c0-2452-11ee-86b4-0103441bccd7.jpg "2D Structure of NCGC00386098-01_C21H22O6_11-Hydroxy-3-[(1E)-3-hydroxy-3-methyl-1-buten-1-yl]-4-methoxy-9-methyl-5H,7H-dibenzo[b,g][1,5]dioxocin-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9469 | 94.69% |
| Caco-2 | + | 0.7691 | 76.91% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7411 | 74.11% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.8986 | 89.86% |
| OATP1B3 inhibitior | + | 0.9146 | 91.46% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9623 | 96.23% |
| P-glycoprotein inhibitior | - | 0.4932 | 49.32% |
| P-glycoprotein substrate | - | 0.8693 | 86.93% |
| CYP3A4 substrate | + | 0.6103 | 61.03% |
| CYP2C9 substrate | - | 0.6096 | 60.96% |
| CYP2D6 substrate | - | 0.8264 | 82.64% |
| CYP3A4 inhibition | - | 0.6705 | 67.05% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | + | 0.5794 | 57.94% |
| CYP2D6 inhibition | - | 0.7224 | 72.24% |
| CYP1A2 inhibition | + | 0.6056 | 60.56% |
| CYP2C8 inhibition | + | 0.5591 | 55.91% |
| CYP inhibitory promiscuity | + | 0.5893 | 58.93% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4486 | 44.86% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.7492 | 74.92% |
| Skin irritation | - | 0.7991 | 79.91% |
| Skin corrosion | - | 0.9644 | 96.44% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4827 | 48.27% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.7896 | 78.96% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6308 | 63.08% |
| Acute Oral Toxicity (c) | III | 0.5387 | 53.87% |
| Estrogen receptor binding | + | 0.9390 | 93.90% |
| Androgen receptor binding | + | 0.6864 | 68.64% |
| Thyroid receptor binding | + | 0.7160 | 71.60% |
| Glucocorticoid receptor binding | + | 0.7465 | 74.65% |
| Aromatase binding | + | 0.5533 | 55.33% |
| PPAR gamma | + | 0.8941 | 89.41% |
| Honey bee toxicity | - | 0.8122 | 81.22% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9854 | 98.54% |
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 | 99.69% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.55% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.39% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.27% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.63% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.36% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.54% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.21% | 99.23% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 86.98% | 81.29% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 86.32% | 80.78% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.07% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.88% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.65% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.96% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.13% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.74% | 99.17% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.63% | 93.40% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.73% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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