(3S,4S,6R,7R)-7-acetyloxy-9-diazonio-3,11-dihydroxy-6-methyl-13-oxo-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(18),2(8),9,11,14,16-hexaen-18-olate
| Internal ID | c1b0213a-d206-4634-951c-8eb4601de5dc |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones |
| IUPAC Name | (3S,4S,6R,7R)-7-acetyloxy-9-diazonio-3,11-dihydroxy-6-methyl-13-oxo-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(18),2(8),9,11,14,16-hexaen-18-olate |
| SMILES (Canonical) | CC(=O)OC1C2=C(C(C3C1(O3)C)O)C4=C(C5=CC=CC(=O)C5=C(C4=C2[N+]#N)O)[O-] |
| SMILES (Isomeric) | CC(=O)O[C@@H]1C2=C([C@@H]([C@H]3[C@@]1(O3)C)O)C4=C(C5=CC=CC(=O)C5=C(C4=C2[N+]#N)O)[O-] |
| InChI | InChI=1S/C20H14N2O7/c1-6(23)28-18-13-11(17(27)19-20(18,2)29-19)10-12(14(13)22-21)16(26)9-7(15(10)25)4-3-5-8(9)24/h3-5,17-19,27H,1-2H3,(H-,24,25,26)/t17-,18+,19-,20+/m0/s1 |
| InChI Key | QDTBPIGBQBNIHZ-ZGXWSNOMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H14N2O7 |
| Molecular Weight | 394.30 g/mol |
| Exact Mass | 394.08010079 g/mol |
| Topological Polar Surface Area (TPSA) | 148.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -0.81 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (3S,4S,6R,7R)-7-acetyloxy-9-diazonio-3,11-dihydroxy-6-methyl-13-oxo-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(18),2(8),9,11,14,16-hexaen-18-olate](https://plantaedb.com/storage/docs/compounds/2023/11/6e4c5cb0-84fc-11ee-b9e3-6fb37a25387e.jpg "2D Structure of (3S,4S,6R,7R)-7-acetyloxy-9-diazonio-3,11-dihydroxy-6-methyl-13-oxo-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(18),2(8),9,11,14,16-hexaen-18-olate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9239 | 92.39% |
| Caco-2 | - | 0.7118 | 71.18% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7097 | 70.97% |
| OATP2B1 inhibitior | - | 0.5681 | 56.81% |
| OATP1B1 inhibitior | + | 0.8296 | 82.96% |
| OATP1B3 inhibitior | + | 0.9304 | 93.04% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6812 | 68.12% |
| P-glycoprotein inhibitior | - | 0.5313 | 53.13% |
| P-glycoprotein substrate | - | 0.5967 | 59.67% |
| CYP3A4 substrate | + | 0.6885 | 68.85% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8729 | 87.29% |
| CYP3A4 inhibition | - | 0.8303 | 83.03% |
| CYP2C9 inhibition | - | 0.6265 | 62.65% |
| CYP2C19 inhibition | - | 0.5757 | 57.57% |
| CYP2D6 inhibition | - | 0.8217 | 82.17% |
| CYP1A2 inhibition | - | 0.5662 | 56.62% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | + | 0.5476 | 54.76% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Danger | 0.4075 | 40.75% |
| Eye corrosion | - | 0.9811 | 98.11% |
| Eye irritation | - | 0.8323 | 83.23% |
| Skin irritation | - | 0.7428 | 74.28% |
| Skin corrosion | - | 0.9251 | 92.51% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7588 | 75.88% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8146 | 81.46% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.7237 | 72.37% |
| Acute Oral Toxicity (c) | III | 0.5050 | 50.50% |
| Estrogen receptor binding | + | 0.7280 | 72.80% |
| Androgen receptor binding | + | 0.6733 | 67.33% |
| Thyroid receptor binding | - | 0.6040 | 60.40% |
| Glucocorticoid receptor binding | + | 0.6509 | 65.09% |
| Aromatase binding | + | 0.5179 | 51.79% |
| PPAR gamma | + | 0.7431 | 74.31% |
| Honey bee toxicity | - | 0.5703 | 57.03% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5650 | 56.50% |
| Fish aquatic toxicity | + | 0.9906 | 99.06% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.97% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.94% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.57% | 96.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 93.23% | 94.80% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.52% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.56% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.64% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.21% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.87% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.99% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.59% | 86.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.91% | 95.71% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.28% | 94.08% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.00% | 96.90% |
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 | 56642232 |
| LOTUS | LTS0243297 |
| wikiData | Q105218957 |