Napyradiomycin 1
| Internal ID | d4457a4e-ca12-46fa-9d32-048413ca11a3 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | (1R,3Z,7E,18R)-18-chloro-11,22-dihydroxy-8-(hydroxymethyl)-4,19,19-trimethyl-20-oxatetracyclo[11.7.1.110,14.01,16]docosa-3,7,10,12,14(22),16-hexaene-15,21-dione |
| SMILES (Canonical) | CC1=CCC23C(=CC(C(O2)(C)C)Cl)C(=O)C4=C(C(=C(C=C4C3=O)O)CC(=CCC1)CO)O |
| SMILES (Isomeric) | C/C/1=C/C[C@]23C(=C[C@H](C(O2)(C)C)Cl)C(=O)C4=C(C(=C(C=C4C3=O)O)C/C(=C\CC1)/CO)O |
| InChI | InChI=1S/C25H27ClO6/c1-13-5-4-6-14(12-27)9-15-18(28)10-16-20(21(15)29)22(30)17-11-19(26)24(2,3)32-25(17,8-7-13)23(16)31/h6-7,10-11,19,27-29H,4-5,8-9,12H2,1-3H3/b13-7-,14-6+/t19-,25-/m1/s1 |
| InChI Key | JSUXCYMEGPVLPJ-UWERQBBWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H27ClO6 |
| Molecular Weight | 458.90 g/mol |
| Exact Mass | 458.1496163 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 4.15 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9762 | 97.62% |
| Caco-2 | - | 0.6880 | 68.80% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8385 | 83.85% |
| OATP2B1 inhibitior | - | 0.7157 | 71.57% |
| OATP1B1 inhibitior | + | 0.8274 | 82.74% |
| OATP1B3 inhibitior | + | 0.8029 | 80.29% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9569 | 95.69% |
| P-glycoprotein inhibitior | - | 0.4377 | 43.77% |
| P-glycoprotein substrate | - | 0.5366 | 53.66% |
| CYP3A4 substrate | + | 0.6981 | 69.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8376 | 83.76% |
| CYP3A4 inhibition | - | 0.7711 | 77.11% |
| CYP2C9 inhibition | - | 0.7057 | 70.57% |
| CYP2C19 inhibition | - | 0.7004 | 70.04% |
| CYP2D6 inhibition | - | 0.8749 | 87.49% |
| CYP1A2 inhibition | - | 0.5245 | 52.45% |
| CYP2C8 inhibition | + | 0.6824 | 68.24% |
| CYP inhibitory promiscuity | - | 0.6491 | 64.91% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8610 | 86.10% |
| Carcinogenicity (trinary) | Non-required | 0.6790 | 67.90% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9257 | 92.57% |
| Skin irritation | - | 0.6883 | 68.83% |
| Skin corrosion | - | 0.9302 | 93.02% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5285 | 52.85% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5283 | 52.83% |
| skin sensitisation | - | 0.8577 | 85.77% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6213 | 62.13% |
| Acute Oral Toxicity (c) | III | 0.6336 | 63.36% |
| Estrogen receptor binding | + | 0.7333 | 73.33% |
| Androgen receptor binding | + | 0.6467 | 64.67% |
| Thyroid receptor binding | + | 0.5826 | 58.26% |
| Glucocorticoid receptor binding | + | 0.8685 | 86.85% |
| Aromatase binding | + | 0.6777 | 67.77% |
| PPAR gamma | + | 0.8309 | 83.09% |
| Honey bee toxicity | - | 0.6927 | 69.27% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9965 | 99.65% |
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 | 99.54% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.87% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.64% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.76% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.70% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.11% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.58% | 96.77% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.70% | 90.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 88.31% | 85.11% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.96% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.75% | 95.89% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.95% | 89.63% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.35% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.32% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.79% | 94.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.74% | 95.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.06% | 99.23% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 82.84% | 97.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.68% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.08% | 91.49% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.59% | 92.94% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.39% | 93.40% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.16% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102101061 |
| LOTUS | LTS0153579 |
| wikiData | Q75069972 |