4,10-Didehydroxy-7-hydroxydeacetyldihydrobotrydial-1(10),5(9)-diene
| Internal ID | 68b64df6-18a3-4018-bf5d-c47d3fb7f93a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives |
| IUPAC Name | (3R,4S,9R)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),7-dien-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O2/c1-9-5-6-11-12-10(9)7-17-8-15(12,4)13(16)14(11,2)3/h7,9,13,16H,5-6,8H2,1-4H3/t9-,13-,15-/m1/s1 |
| InChI Key | FMUFYIFXWSUYSC-XXLQHYSLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H22O2 |
| Molecular Weight | 234.33 g/mol |
| Exact Mass | 234.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 3.03 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 4,10-Didehydroxy-7-hydroxydeacetyldihydrobotrydial-1(10),5(9)-diene |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | + | 0.7932 | 79.32% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5792 | 57.92% |
| OATP2B1 inhibitior | - | 0.8505 | 85.05% |
| OATP1B1 inhibitior | + | 0.8904 | 89.04% |
| OATP1B3 inhibitior | + | 0.9449 | 94.49% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.8992 | 89.92% |
| P-glycoprotein inhibitior | - | 0.9394 | 93.94% |
| P-glycoprotein substrate | - | 0.8516 | 85.16% |
| CYP3A4 substrate | + | 0.5272 | 52.72% |
| CYP2C9 substrate | - | 0.6457 | 64.57% |
| CYP2D6 substrate | - | 0.7540 | 75.40% |
| CYP3A4 inhibition | - | 0.9208 | 92.08% |
| CYP2C9 inhibition | - | 0.6354 | 63.54% |
| CYP2C19 inhibition | - | 0.6042 | 60.42% |
| CYP2D6 inhibition | - | 0.8920 | 89.20% |
| CYP1A2 inhibition | - | 0.5372 | 53.72% |
| CYP2C8 inhibition | - | 0.7575 | 75.75% |
| CYP inhibitory promiscuity | - | 0.7046 | 70.46% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5696 | 56.96% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | + | 0.5702 | 57.02% |
| Skin irritation | - | 0.6337 | 63.37% |
| Skin corrosion | - | 0.9376 | 93.76% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5464 | 54.64% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.5704 | 57.04% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.5658 | 56.58% |
| Acute Oral Toxicity (c) | III | 0.6444 | 64.44% |
| Estrogen receptor binding | - | 0.7708 | 77.08% |
| Androgen receptor binding | - | 0.5595 | 55.95% |
| Thyroid receptor binding | + | 0.5773 | 57.73% |
| Glucocorticoid receptor binding | - | 0.7501 | 75.01% |
| Aromatase binding | - | 0.8112 | 81.12% |
| PPAR gamma | - | 0.5967 | 59.67% |
| Honey bee toxicity | - | 0.9312 | 93.12% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9406 | 94.06% |
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 | 93.73% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.69% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.12% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.75% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.45% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.42% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.83% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.47% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.15% | 95.56% |
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 | 11345345 |
| LOTUS | LTS0217839 |
| wikiData | Q77492887 |