16-Dechloro-16-hydroxynapyradiomycin C2
| Internal ID | f0e71c66-8e83-4e05-88d7-3c8879defebd |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | (1S,3E,16R,18R)-16,18-dichloro-7,11,22-trihydroxy-4,19,19-trimethyl-8-methylidene-20-oxatetracyclo[11.7.1.110,14.01,16]docosa-3,10,12,14(22)-tetraene-15,21-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H28Cl2O6/c1-12-5-6-16(28)13(2)9-14-17(29)10-15-19(20(14)30)22(32)24(27)11-18(26)23(3,4)33-25(24,8-7-12)21(15)31/h7,10,16,18,28-30H,2,5-6,8-9,11H2,1,3-4H3/b12-7+/t16?,18-,24+,25+/m1/s1 |
| InChI Key | UTXOFYRFSXYWKW-WLZKHMNMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H28Cl2O6 |
| Molecular Weight | 495.40 g/mol |
| Exact Mass | 494.1262940 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 4.59 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| (1S,3E,16R,18R)-16,18-dichloro-7,11,22-trihydroxy-4,19,19-trimethyl-8-methylidene-20-oxatetracyclo[11.7.1.110,14.01,16]docosa-3,10,12,14(22)-tetraene-15,21-dione |
| (1S,3E,16R,18R)-16,18-dichloro-7,11,22-trihydroxy-4,19,19-trimethyl-8-methylidene-20-oxatetracyclo(11.7.1.110,14.01,16)docosa-3,10,12,14(22)-tetraene-15,21-dione |
| RefChem:78962 |
| CHEBI:214177 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9876 | 98.76% |
| Caco-2 | - | 0.6782 | 67.82% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6716 | 67.16% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.8035 | 80.35% |
| OATP1B3 inhibitior | + | 0.8784 | 87.84% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8875 | 88.75% |
| P-glycoprotein inhibitior | - | 0.5143 | 51.43% |
| P-glycoprotein substrate | - | 0.5789 | 57.89% |
| CYP3A4 substrate | + | 0.7113 | 71.13% |
| CYP2C9 substrate | - | 0.6037 | 60.37% |
| CYP2D6 substrate | - | 0.8141 | 81.41% |
| CYP3A4 inhibition | - | 0.7387 | 73.87% |
| CYP2C9 inhibition | - | 0.6665 | 66.65% |
| CYP2C19 inhibition | - | 0.7084 | 70.84% |
| CYP2D6 inhibition | - | 0.8768 | 87.68% |
| CYP1A2 inhibition | - | 0.5788 | 57.88% |
| CYP2C8 inhibition | + | 0.7034 | 70.34% |
| CYP inhibitory promiscuity | - | 0.8282 | 82.82% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8449 | 84.49% |
| Carcinogenicity (trinary) | Non-required | 0.6440 | 64.40% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9095 | 90.95% |
| Skin irritation | - | 0.6680 | 66.80% |
| Skin corrosion | - | 0.9111 | 91.11% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5116 | 51.16% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7583 | 75.83% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5502 | 55.02% |
| Acute Oral Toxicity (c) | III | 0.4627 | 46.27% |
| Estrogen receptor binding | + | 0.6983 | 69.83% |
| Androgen receptor binding | + | 0.7080 | 70.80% |
| Thyroid receptor binding | + | 0.6435 | 64.35% |
| Glucocorticoid receptor binding | + | 0.8359 | 83.59% |
| Aromatase binding | + | 0.7712 | 77.12% |
| PPAR gamma | + | 0.7674 | 76.74% |
| Honey bee toxicity | - | 0.7651 | 76.51% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.67% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.72% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.04% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.69% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.54% | 96.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.50% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.51% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.27% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.72% | 96.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.14% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.89% | 86.33% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 87.84% | 85.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.30% | 96.43% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.26% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.37% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.29% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.68% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.61% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.60% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.54% | 99.15% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.87% | 94.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24862047 |
| LOTUS | LTS0205664 |
| wikiData | Q77496560 |