Kasanosin B
| Internal ID | 97fc6cfe-0991-4c2f-b8eb-c5b456d9f927 |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | [(6S,7S)-6-hydroxy-3-[(E)-3-hydroxyprop-1-enyl]-7-methyl-8-oxo-5,6-dihydro-1H-isochromen-7-yl] 2-hydroxy-4-methoxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H24O8/c1-12-7-15(28-3)10-17(24)19(12)21(27)30-22(2)18(25)9-13-8-14(5-4-6-23)29-11-16(13)20(22)26/h4-5,7-8,10,18,23-25H,6,9,11H2,1-3H3/b5-4+/t18-,22-/m0/s1 |
| InChI Key | RXZVFRWOOCCTMJ-NQQCORKOSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C22H24O8 |
| Molecular Weight | 416.40 g/mol |
| Exact Mass | 416.14711772 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.72 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| CHEMBL457091 |
| BDBM50251278 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9689 | 96.89% |
| Caco-2 | - | 0.6650 | 66.50% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6881 | 68.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8460 | 84.60% |
| OATP1B3 inhibitior | + | 0.9239 | 92.39% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8818 | 88.18% |
| P-glycoprotein inhibitior | - | 0.4730 | 47.30% |
| P-glycoprotein substrate | - | 0.5883 | 58.83% |
| CYP3A4 substrate | + | 0.6706 | 67.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8488 | 84.88% |
| CYP3A4 inhibition | - | 0.7133 | 71.33% |
| CYP2C9 inhibition | - | 0.8654 | 86.54% |
| CYP2C19 inhibition | - | 0.7348 | 73.48% |
| CYP2D6 inhibition | - | 0.8975 | 89.75% |
| CYP1A2 inhibition | - | 0.5691 | 56.91% |
| CYP2C8 inhibition | + | 0.5984 | 59.84% |
| CYP inhibitory promiscuity | - | 0.8153 | 81.53% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6166 | 61.66% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9295 | 92.95% |
| Skin irritation | - | 0.7344 | 73.44% |
| Skin corrosion | - | 0.9496 | 94.96% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5961 | 59.61% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7758 | 77.58% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8241 | 82.41% |
| Acute Oral Toxicity (c) | III | 0.5490 | 54.90% |
| Estrogen receptor binding | + | 0.7702 | 77.02% |
| Androgen receptor binding | + | 0.6657 | 66.57% |
| Thyroid receptor binding | - | 0.5358 | 53.58% |
| Glucocorticoid receptor binding | + | 0.7537 | 75.37% |
| Aromatase binding | + | 0.5230 | 52.30% |
| PPAR gamma | + | 0.6526 | 65.26% |
| Honey bee toxicity | - | 0.8046 | 80.46% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9469 | 94.69% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.18% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.49% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.52% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.00% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 93.48% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.36% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.54% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.60% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.78% | 86.92% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.18% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.88% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.85% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.64% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.12% | 99.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.32% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.22% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.54% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.43% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.41% | 96.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.41% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.10% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.55% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.52% | 99.23% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.78% | 91.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.11% | 92.62% |
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 | 44567554 |
| LOTUS | LTS0014052 |
| wikiData | Q77278942 |