Bis-7-O-8.8-O-7-zinniol
| Internal ID | 4c582496-d99c-40f5-b0c0-1fb28a305248 |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | 6,15-dimethoxy-7,16-dimethyl-8,17-bis(3-methylbut-2-enoxy)-3,12-dioxatricyclo[12.4.0.05,10]octadeca-1(18),5,7,9,14,16-hexaene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H40O6/c1-19(2)9-11-35-27-13-23-15-33-18-26-24(16-34-17-25(23)29(31-7)21(27)5)14-28(22(6)30(26)32-8)36-12-10-20(3)4/h9-10,13-14H,11-12,15-18H2,1-8H3 |
| InChI Key | NDXNIQMAPFLWAT-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H40O6 |
| Molecular Weight | 496.60 g/mol |
| Exact Mass | 496.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 55.40 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 6.76 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.6606 | 66.06% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6608 | 66.08% |
| OATP2B1 inhibitior | - | 0.8672 | 86.72% |
| OATP1B1 inhibitior | + | 0.9376 | 93.76% |
| OATP1B3 inhibitior | + | 0.9578 | 95.78% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9913 | 99.13% |
| P-glycoprotein inhibitior | + | 0.8940 | 89.40% |
| P-glycoprotein substrate | - | 0.7928 | 79.28% |
| CYP3A4 substrate | + | 0.5073 | 50.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3933 | 39.33% |
| CYP3A4 inhibition | + | 0.6444 | 64.44% |
| CYP2C9 inhibition | - | 0.5857 | 58.57% |
| CYP2C19 inhibition | + | 0.8184 | 81.84% |
| CYP2D6 inhibition | - | 0.7476 | 74.76% |
| CYP1A2 inhibition | + | 0.7948 | 79.48% |
| CYP2C8 inhibition | - | 0.7233 | 72.33% |
| CYP inhibitory promiscuity | + | 0.7972 | 79.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9008 | 90.08% |
| Carcinogenicity (trinary) | Non-required | 0.6150 | 61.50% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.7964 | 79.64% |
| Skin irritation | - | 0.8210 | 82.10% |
| Skin corrosion | - | 0.9677 | 96.77% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9225 | 92.25% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.6185 | 61.85% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7978 | 79.78% |
| Acute Oral Toxicity (c) | III | 0.6418 | 64.18% |
| Estrogen receptor binding | + | 0.8694 | 86.94% |
| Androgen receptor binding | + | 0.6392 | 63.92% |
| Thyroid receptor binding | + | 0.6629 | 66.29% |
| Glucocorticoid receptor binding | + | 0.7725 | 77.25% |
| Aromatase binding | + | 0.7005 | 70.05% |
| PPAR gamma | + | 0.7945 | 79.45% |
| Honey bee toxicity | - | 0.8820 | 88.20% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9937 | 99.37% |
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 | 95.93% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.56% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.53% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.16% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.95% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.77% | 96.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.24% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.85% | 94.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.33% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.02% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.67% | 98.75% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.76% | 90.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.62% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.88% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.57% | 92.94% |
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 | 10553321 |
| LOTUS | LTS0090203 |
| wikiData | Q104172372 |