Kapurimycin A1
| Internal ID | 9d2e2ac0-f40a-4aea-8060-851dadbcccbb |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | 2-[8-acetyloxy-12-hydroxy-2-(2-methyl-3-propyloxiran-2-yl)-4,11-dioxo-9,10-dihydro-8H-naphtho[2,3-h]chromen-5-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H26O9/c1-4-5-19-27(3,36-19)20-11-17(30)22-14(10-21(31)32)8-13-9-15-18(34-12(2)28)7-6-16(29)24(15)25(33)23(13)26(22)35-20/h8-9,11,18-19,33H,4-7,10H2,1-3H3,(H,31,32) |
| InChI Key | UILRBVIPTXHVIG-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C27H26O9 |
| Molecular Weight | 494.50 g/mol |
| Exact Mass | 494.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 4.27 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| 132412-65-8 |
| 4H-Anthra(1,2-b)pyran-5-acetic acid, 8-(acetyloxy)-8,9,10,11-tetrahydro-12-hydroxy-2-(2-methyl-3-propyloxiranyl)-4,11-dioxo- |
| 2-[8-acetyloxy-12-hydroxy-2-(2-methyl-3-propyloxiran-2-yl)-4,11-dioxo-9,10-dihydro-8H-naphtho[2,3-h]chromen-5-yl]acetic acid |
| DTXSID10927673 |
| AKOS040745931 |
| [8-(Acetyloxy)-12-hydroxy-2-(2-methyl-3-propyloxiran-2-yl)-4,11-dioxo-8,9,10,11-tetrahydro-4H-anthra[1,2-b]pyran-5-yl]acetic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9271 | 92.71% |
| Caco-2 | - | 0.8201 | 82.01% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7076 | 70.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7965 | 79.65% |
| OATP1B3 inhibitior | + | 0.7993 | 79.93% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9120 | 91.20% |
| P-glycoprotein inhibitior | + | 0.7099 | 70.99% |
| P-glycoprotein substrate | + | 0.5919 | 59.19% |
| CYP3A4 substrate | + | 0.6770 | 67.70% |
| CYP2C9 substrate | + | 0.8132 | 81.32% |
| CYP2D6 substrate | - | 0.8760 | 87.60% |
| CYP3A4 inhibition | - | 0.7065 | 70.65% |
| CYP2C9 inhibition | - | 0.8318 | 83.18% |
| CYP2C19 inhibition | - | 0.9086 | 90.86% |
| CYP2D6 inhibition | - | 0.9366 | 93.66% |
| CYP1A2 inhibition | - | 0.8180 | 81.80% |
| CYP2C8 inhibition | + | 0.7576 | 75.76% |
| CYP inhibitory promiscuity | - | 0.8559 | 85.59% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5903 | 59.03% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9244 | 92.44% |
| Skin irritation | - | 0.7381 | 73.81% |
| Skin corrosion | - | 0.9203 | 92.03% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6395 | 63.95% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5461 | 54.61% |
| skin sensitisation | - | 0.8897 | 88.97% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6841 | 68.41% |
| Acute Oral Toxicity (c) | III | 0.4295 | 42.95% |
| Estrogen receptor binding | + | 0.8298 | 82.98% |
| Androgen receptor binding | + | 0.7620 | 76.20% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.9100 | 91.00% |
| Aromatase binding | + | 0.7321 | 73.21% |
| PPAR gamma | + | 0.6550 | 65.50% |
| Honey bee toxicity | - | 0.7910 | 79.10% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9796 | 97.96% |
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 | 99.76% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.47% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.96% | 85.14% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.35% | 89.63% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.71% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.13% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.83% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.10% | 92.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.25% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.75% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.47% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.89% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.21% | 99.17% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.18% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.04% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.66% | 97.09% |
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 | 131511 |
| LOTUS | LTS0188309 |
| wikiData | Q75063166 |