7-Hydroxy-10-methoxydehydrodihydrobotrydial
| Internal ID | da54fc96-064d-40db-9f5e-1f8861eb5f73 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | (3R,4S,7S)-7-methoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-3-ol |
| SMILES (Canonical) | CC1=C2C(OCC3(C2=C(C=C1)C(C3O)(C)C)C)OC |
| SMILES (Isomeric) | CC1=C2[C@H](OC[C@@]3(C2=C(C=C1)C([C@H]3O)(C)C)C)OC |
| InChI | InChI=1S/C16H22O3/c1-9-6-7-10-12-11(9)13(18-5)19-8-16(12,4)14(17)15(10,2)3/h6-7,13-14,17H,8H2,1-5H3/t13-,14+,16+/m0/s1 |
| InChI Key | AVNDXVWMCIPVIY-SQWLQELKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H22O3 |
| Molecular Weight | 262.34 g/mol |
| Exact Mass | 262.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.58 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 7-Hydroxy-10-methoxydehydrodihydrobotrydial |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9777 | 97.77% |
| Caco-2 | + | 0.7689 | 76.89% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6779 | 67.79% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.9271 | 92.71% |
| OATP1B3 inhibitior | + | 0.9494 | 94.94% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7954 | 79.54% |
| P-glycoprotein inhibitior | - | 0.8852 | 88.52% |
| P-glycoprotein substrate | - | 0.6822 | 68.22% |
| CYP3A4 substrate | + | 0.6095 | 60.95% |
| CYP2C9 substrate | - | 0.8098 | 80.98% |
| CYP2D6 substrate | - | 0.7116 | 71.16% |
| CYP3A4 inhibition | - | 0.8359 | 83.59% |
| CYP2C9 inhibition | + | 0.6634 | 66.34% |
| CYP2C19 inhibition | + | 0.6897 | 68.97% |
| CYP2D6 inhibition | - | 0.8817 | 88.17% |
| CYP1A2 inhibition | + | 0.7543 | 75.43% |
| CYP2C8 inhibition | + | 0.4902 | 49.02% |
| CYP inhibitory promiscuity | - | 0.7129 | 71.29% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9113 | 91.13% |
| Carcinogenicity (trinary) | Non-required | 0.5560 | 55.60% |
| Eye corrosion | - | 0.9816 | 98.16% |
| Eye irritation | - | 0.5689 | 56.89% |
| Skin irritation | - | 0.8289 | 82.89% |
| Skin corrosion | - | 0.9597 | 95.97% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5307 | 53.07% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| skin sensitisation | - | 0.7948 | 79.48% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8732 | 87.32% |
| Acute Oral Toxicity (c) | III | 0.5294 | 52.94% |
| Estrogen receptor binding | - | 0.5104 | 51.04% |
| Androgen receptor binding | + | 0.5768 | 57.68% |
| Thyroid receptor binding | + | 0.6653 | 66.53% |
| Glucocorticoid receptor binding | - | 0.8109 | 81.09% |
| Aromatase binding | - | 0.7844 | 78.44% |
| PPAR gamma | + | 0.5888 | 58.88% |
| Honey bee toxicity | - | 0.9119 | 91.19% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8891 | 88.91% |
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 | 97.56% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.77% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.46% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.51% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.26% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.64% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.21% | 98.95% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.02% | 93.65% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.91% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.53% | 100.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.51% | 89.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.36% | 95.89% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.01% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11459695 |
| LOTUS | LTS0069138 |
| wikiData | Q77483509 |