7-Hydroxy-10-ethoxydehydrodihydrobotrydial
| Internal ID | 53080843-835e-495c-ad4a-6c3693041f32 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | (3R,4S,7S)-7-ethoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24O3/c1-6-19-14-12-10(2)7-8-11-13(12)17(5,9-20-14)15(18)16(11,3)4/h7-8,14-15,18H,6,9H2,1-5H3/t14-,15+,17+/m0/s1 |
| InChI Key | WVMUFKGZUAMWJW-ZMSDIMECSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H24O3 |
| Molecular Weight | 276.40 g/mol |
| Exact Mass | 276.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.97 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 7-Hydroxy-10-ethoxydehydrodihydrobotrydial |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9838 | 98.38% |
| Caco-2 | + | 0.8653 | 86.53% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6436 | 64.36% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.9098 | 90.98% |
| OATP1B3 inhibitior | + | 0.9358 | 93.58% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7859 | 78.59% |
| P-glycoprotein inhibitior | - | 0.8471 | 84.71% |
| P-glycoprotein substrate | - | 0.6331 | 63.31% |
| CYP3A4 substrate | + | 0.6060 | 60.60% |
| CYP2C9 substrate | - | 0.8098 | 80.98% |
| CYP2D6 substrate | - | 0.7116 | 71.16% |
| CYP3A4 inhibition | - | 0.9368 | 93.68% |
| CYP2C9 inhibition | + | 0.7292 | 72.92% |
| CYP2C19 inhibition | + | 0.8428 | 84.28% |
| CYP2D6 inhibition | - | 0.9197 | 91.97% |
| CYP1A2 inhibition | + | 0.5670 | 56.70% |
| CYP2C8 inhibition | + | 0.5516 | 55.16% |
| CYP inhibitory promiscuity | - | 0.5593 | 55.93% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8713 | 87.13% |
| Carcinogenicity (trinary) | Non-required | 0.6069 | 60.69% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.6033 | 60.33% |
| Skin irritation | - | 0.8725 | 87.25% |
| Skin corrosion | - | 0.9651 | 96.51% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.7804 | 78.04% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8712 | 87.12% |
| Acute Oral Toxicity (c) | III | 0.5488 | 54.88% |
| Estrogen receptor binding | + | 0.6252 | 62.52% |
| Androgen receptor binding | + | 0.5814 | 58.14% |
| Thyroid receptor binding | + | 0.7557 | 75.57% |
| Glucocorticoid receptor binding | - | 0.6915 | 69.15% |
| Aromatase binding | - | 0.8191 | 81.91% |
| PPAR gamma | + | 0.6582 | 65.82% |
| Honey bee toxicity | - | 0.9178 | 91.78% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9723 | 97.23% |
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 | 96.19% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.07% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.42% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.51% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.37% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.65% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.99% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.83% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.24% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.15% | 94.73% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.51% | 89.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11265857 |
| LOTUS | LTS0094679 |
| wikiData | Q77498620 |