13-Oxokibdelone A
| Internal ID | 28c275da-a522-4d5e-8aa5-357259e2aeb5 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | (21S,22R)-8-chloro-21,22,26-trihydroxy-15-methoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),4(9),7,12,15,18(23),25-octaene-3,5,10,19,24-pentone |
| SMILES (Canonical) | CCCC1=C(C2=C(C(=O)C3=C(C2=O)C=CC4=C3C(=C5C(=C4OC)OC6=C(C5=O)C(C(CC6=O)O)O)O)C(=O)N1C)Cl |
| SMILES (Isomeric) | CCCC1=C(C2=C(C(=O)C3=C(C2=O)C=CC4=C3C(=C5C(=C4OC)OC6=C(C5=O)[C@H]([C@H](CC6=O)O)O)O)C(=O)N1C)Cl |
| InChI | InChI=1S/C29H22ClNO10/c1-4-5-11-20(30)16-17(29(39)31(11)2)23(36)14-9(21(16)34)6-7-10-15(14)24(37)19-25(38)18-22(35)12(32)8-13(33)27(18)41-28(19)26(10)40-3/h6-7,12,22,32,35,37H,4-5,8H2,1-3H3/t12-,22-/m0/s1 |
| InChI Key | JYHTXOUBYOQXGI-YTEVENLXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H22ClNO10 |
| Molecular Weight | 579.90 g/mol |
| Exact Mass | 579.0932236 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.72 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9324 | 93.24% |
| Caco-2 | - | 0.8177 | 81.77% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.3443 | 34.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8376 | 83.76% |
| OATP1B3 inhibitior | + | 0.9248 | 92.48% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7322 | 73.22% |
| BSEP inhibitior | + | 0.7884 | 78.84% |
| P-glycoprotein inhibitior | + | 0.6455 | 64.55% |
| P-glycoprotein substrate | + | 0.7939 | 79.39% |
| CYP3A4 substrate | + | 0.7087 | 70.87% |
| CYP2C9 substrate | + | 0.6084 | 60.84% |
| CYP2D6 substrate | - | 0.8544 | 85.44% |
| CYP3A4 inhibition | - | 0.7218 | 72.18% |
| CYP2C9 inhibition | - | 0.7889 | 78.89% |
| CYP2C19 inhibition | - | 0.7708 | 77.08% |
| CYP2D6 inhibition | - | 0.8810 | 88.10% |
| CYP1A2 inhibition | - | 0.6467 | 64.67% |
| CYP2C8 inhibition | + | 0.6601 | 66.01% |
| CYP inhibitory promiscuity | - | 0.8287 | 82.87% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7100 | 71.00% |
| Carcinogenicity (trinary) | Non-required | 0.4486 | 44.86% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9401 | 94.01% |
| Skin irritation | - | 0.7952 | 79.52% |
| Skin corrosion | - | 0.9321 | 93.21% |
| Ames mutagenesis | + | 0.5646 | 56.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4507 | 45.07% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8726 | 87.26% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7329 | 73.29% |
| Acute Oral Toxicity (c) | III | 0.6188 | 61.88% |
| Estrogen receptor binding | + | 0.7895 | 78.95% |
| Androgen receptor binding | + | 0.6440 | 64.40% |
| Thyroid receptor binding | + | 0.5472 | 54.72% |
| Glucocorticoid receptor binding | + | 0.7510 | 75.10% |
| Aromatase binding | + | 0.6456 | 64.56% |
| PPAR gamma | + | 0.6823 | 68.23% |
| Honey bee toxicity | - | 0.7832 | 78.32% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8185 | 81.85% |
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 | 98.98% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.20% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.87% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.18% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.78% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.74% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.26% | 86.33% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 89.88% | 95.34% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.35% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.25% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.93% | 90.71% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.47% | 94.42% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 85.83% | 98.46% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.49% | 94.45% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.03% | 96.43% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.93% | 92.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.67% | 91.49% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.29% | 95.93% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.44% | 96.67% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 82.35% | 92.68% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.58% | 86.92% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.39% | 98.59% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16109697 |
| LOTUS | LTS0234159 |
| wikiData | Q77374398 |