7-Hydroxy-10-oxodehydrodihydrobotrydial
| Internal ID | ea6a6e84-bd9c-4351-b029-94a62b22bb9f |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | (3R,4S)-3-hydroxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18O3/c1-8-5-6-9-11-10(8)12(16)18-7-15(11,4)13(17)14(9,2)3/h5-6,13,17H,7H2,1-4H3/t13-,15-/m1/s1 |
| InChI Key | LRWPUTIRAUMRFY-UKRRQHHQSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H18O3 |
| Molecular Weight | 246.30 g/mol |
| Exact Mass | 246.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.08 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| (3R,4S)-3-hydroxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-one |
| (3R,4S)-3-hydroxy-2,2,4,9-tetramethyl-6-oxatricyclo(6.3.1.04,12)dodeca-1(12),8,10-trien-7-one |
| RefChem:106125 |
| 850715-13-8 |
| CHEMBL481637 |
| CHEBI:226715 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9901 | 99.01% |
| Caco-2 | + | 0.7783 | 77.83% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7522 | 75.22% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9485 | 94.85% |
| OATP1B3 inhibitior | + | 0.9519 | 95.19% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6870 | 68.70% |
| P-glycoprotein inhibitior | - | 0.9404 | 94.04% |
| P-glycoprotein substrate | - | 0.7254 | 72.54% |
| CYP3A4 substrate | + | 0.5195 | 51.95% |
| CYP2C9 substrate | - | 0.7983 | 79.83% |
| CYP2D6 substrate | - | 0.8465 | 84.65% |
| CYP3A4 inhibition | - | 0.9000 | 90.00% |
| CYP2C9 inhibition | + | 0.6331 | 63.31% |
| CYP2C19 inhibition | + | 0.6039 | 60.39% |
| CYP2D6 inhibition | - | 0.9275 | 92.75% |
| CYP1A2 inhibition | + | 0.8177 | 81.77% |
| CYP2C8 inhibition | - | 0.8115 | 81.15% |
| CYP inhibitory promiscuity | - | 0.8646 | 86.46% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9613 | 96.13% |
| Carcinogenicity (trinary) | Non-required | 0.5855 | 58.55% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | + | 0.8045 | 80.45% |
| Skin irritation | - | 0.7458 | 74.58% |
| Skin corrosion | - | 0.9497 | 94.97% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7204 | 72.04% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.7391 | 73.91% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6515 | 65.15% |
| Acute Oral Toxicity (c) | III | 0.4865 | 48.65% |
| Estrogen receptor binding | + | 0.7094 | 70.94% |
| Androgen receptor binding | + | 0.5801 | 58.01% |
| Thyroid receptor binding | - | 0.4877 | 48.77% |
| Glucocorticoid receptor binding | - | 0.8030 | 80.30% |
| Aromatase binding | - | 0.8109 | 81.09% |
| PPAR gamma | - | 0.5632 | 56.32% |
| Honey bee toxicity | - | 0.9495 | 94.95% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9528 | 95.28% |
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 |
|---|---|---|---|---|
| CHEMBL220 | P22303 | Acetylcholinesterase | 97.76% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.43% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.07% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.37% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.88% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.08% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.86% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.02% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.84% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.16% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.66% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.65% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.52% | 94.73% |
| CHEMBL5028 | O14672 | ADAM10 | 80.24% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11299584 |
| LOTUS | LTS0066493 |
| wikiData | Q105156361 |