7-Hydroxy-10-dehydroxydeacetyldihydrobotrydial-1(10),5(9)-diene
| Internal ID | 99a7cab6-1f9d-47da-be4a-034b6bcc44d2 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives |
| IUPAC Name | (3R,4S,9R,11S)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),7-diene-3,11-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O3/c1-8-5-10(16)12-11-9(8)6-18-7-15(11,4)13(17)14(12,2)3/h6,8,10,13,16-17H,5,7H2,1-4H3/t8-,10+,13-,15-/m1/s1 |
| InChI Key | QSMDCTCUCOLXTM-FMBSFYNOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 2.00 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| 7-Hydroxy-10-dehydroxydeacetyldihydrobotrydial-1(10),5(9)-diene |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | - | 0.5420 | 54.20% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6319 | 63.19% |
| OATP2B1 inhibitior | - | 0.8505 | 85.05% |
| OATP1B1 inhibitior | + | 0.8911 | 89.11% |
| OATP1B3 inhibitior | + | 0.9718 | 97.18% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9034 | 90.34% |
| P-glycoprotein inhibitior | - | 0.9365 | 93.65% |
| P-glycoprotein substrate | - | 0.7701 | 77.01% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6457 | 64.57% |
| CYP2D6 substrate | - | 0.7540 | 75.40% |
| CYP3A4 inhibition | - | 0.8992 | 89.92% |
| CYP2C9 inhibition | - | 0.7484 | 74.84% |
| CYP2C19 inhibition | - | 0.7026 | 70.26% |
| CYP2D6 inhibition | - | 0.9019 | 90.19% |
| CYP1A2 inhibition | - | 0.6294 | 62.94% |
| CYP2C8 inhibition | - | 0.7341 | 73.41% |
| CYP inhibitory promiscuity | - | 0.6925 | 69.25% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9513 | 95.13% |
| Carcinogenicity (trinary) | Non-required | 0.4783 | 47.83% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.6167 | 61.67% |
| Skin irritation | - | 0.7095 | 70.95% |
| Skin corrosion | - | 0.9401 | 94.01% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5890 | 58.90% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.6439 | 64.39% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6990 | 69.90% |
| Acute Oral Toxicity (c) | III | 0.4225 | 42.25% |
| Estrogen receptor binding | - | 0.6463 | 64.63% |
| Androgen receptor binding | + | 0.5212 | 52.12% |
| Thyroid receptor binding | + | 0.6074 | 60.74% |
| Glucocorticoid receptor binding | - | 0.6208 | 62.08% |
| Aromatase binding | - | 0.6443 | 64.43% |
| PPAR gamma | - | 0.6363 | 63.63% |
| Honey bee toxicity | - | 0.8002 | 80.02% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.7502 | 75.02% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.60% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.36% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.98% | 97.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 86.93% | 86.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.16% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.41% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.09% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.72% | 90.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.33% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11265199 |
| LOTUS | LTS0043049 |
| wikiData | Q105227118 |