10-Oxodihydrobotry-1(9),4(5)-diendial
| Internal ID | 7e3c544c-fda2-402c-b8af-bba9c14d83d9 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | (4S,9R)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(11),8(12)-dien-7-one |
| SMILES (Canonical) | CC1CC=C2C3=C1C(=O)OCC3(CC2(C)C)C |
| SMILES (Isomeric) | C[C@@H]1CC=C2C3=C1C(=O)OC[C@]3(CC2(C)C)C |
| InChI | InChI=1S/C15H20O2/c1-9-5-6-10-12-11(9)13(16)17-8-15(12,4)7-14(10,2)3/h6,9H,5,7-8H2,1-4H3/t9-,15-/m1/s1 |
| InChI Key | PCEVLQFNPPWJEB-RFAUZJTJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H20O2 |
| Molecular Weight | 232.32 g/mol |
| Exact Mass | 232.146329876 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.24 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.8516 | 85.16% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5535 | 55.35% |
| OATP2B1 inhibitior | - | 0.8520 | 85.20% |
| OATP1B1 inhibitior | + | 0.9335 | 93.35% |
| OATP1B3 inhibitior | + | 0.9443 | 94.43% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7276 | 72.76% |
| P-glycoprotein inhibitior | - | 0.9315 | 93.15% |
| P-glycoprotein substrate | - | 0.7887 | 78.87% |
| CYP3A4 substrate | + | 0.5176 | 51.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8657 | 86.57% |
| CYP3A4 inhibition | - | 0.9141 | 91.41% |
| CYP2C9 inhibition | - | 0.6054 | 60.54% |
| CYP2C19 inhibition | + | 0.5669 | 56.69% |
| CYP2D6 inhibition | - | 0.8817 | 88.17% |
| CYP1A2 inhibition | - | 0.6154 | 61.54% |
| CYP2C8 inhibition | - | 0.8685 | 86.85% |
| CYP inhibitory promiscuity | - | 0.6966 | 69.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9413 | 94.13% |
| Carcinogenicity (trinary) | Non-required | 0.5168 | 51.68% |
| Eye corrosion | - | 0.9502 | 95.02% |
| Eye irritation | + | 0.6001 | 60.01% |
| Skin irritation | - | 0.7050 | 70.50% |
| Skin corrosion | - | 0.9487 | 94.87% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5703 | 57.03% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | + | 0.5674 | 56.74% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.6907 | 69.07% |
| Acute Oral Toxicity (c) | III | 0.6976 | 69.76% |
| Estrogen receptor binding | - | 0.7863 | 78.63% |
| Androgen receptor binding | + | 0.5833 | 58.33% |
| Thyroid receptor binding | - | 0.5133 | 51.33% |
| Glucocorticoid receptor binding | - | 0.8694 | 86.94% |
| Aromatase binding | - | 0.7865 | 78.65% |
| PPAR gamma | - | 0.7681 | 76.81% |
| Honey bee toxicity | - | 0.8658 | 86.58% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9778 | 97.78% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.29% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.10% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.66% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.02% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.16% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.05% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.90% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.30% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.62% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.03% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.73% | 97.14% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.15% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11806540 |
| LOTUS | LTS0109712 |
| wikiData | Q105205675 |