Napyradiomycin 3
| Internal ID | 5f5a3d43-d4ff-492f-9ceb-ff5a5e742214 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | (1R,3Z,7R,18R)-18-chloro-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),16-pentaene-15,21-dione |
| SMILES (Canonical) | CC1=CCC23C(=CC(C(O2)(C)C)Cl)C(=O)C4=C(C(=C(C=C4C3=O)O)CC(=C)C(CC1)O)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)CC(=C)[C@@H](CC1)O)O |
| InChI | InChI=1S/C25H27ClO6/c1-12-5-6-17(27)13(2)9-14-18(28)10-15-20(21(14)29)22(30)16-11-19(26)24(3,4)32-25(16,8-7-12)23(15)31/h7,10-11,17,19,27-29H,2,5-6,8-9H2,1,3-4H3/b12-7-/t17-,19-,25-/m1/s1 |
| InChI Key | QNUSKIGTELENRX-WHPLOJHPSA-N |
| Popularity | 0 references 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 | 2.90 |
| Atomic LogP (AlogP) | 4.15 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9896 | 98.96% |
| Caco-2 | - | 0.6348 | 63.48% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7311 | 73.11% |
| OATP2B1 inhibitior | - | 0.7160 | 71.60% |
| OATP1B1 inhibitior | + | 0.8288 | 82.88% |
| OATP1B3 inhibitior | + | 0.8697 | 86.97% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8727 | 87.27% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.5589 | 55.89% |
| CYP3A4 substrate | + | 0.7072 | 70.72% |
| CYP2C9 substrate | - | 0.7928 | 79.28% |
| CYP2D6 substrate | - | 0.8281 | 82.81% |
| CYP3A4 inhibition | - | 0.7402 | 74.02% |
| CYP2C9 inhibition | - | 0.6599 | 65.99% |
| CYP2C19 inhibition | - | 0.7276 | 72.76% |
| CYP2D6 inhibition | - | 0.8684 | 86.84% |
| CYP1A2 inhibition | - | 0.5961 | 59.61% |
| CYP2C8 inhibition | + | 0.6590 | 65.90% |
| CYP inhibitory promiscuity | - | 0.8254 | 82.54% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8410 | 84.10% |
| Carcinogenicity (trinary) | Non-required | 0.6258 | 62.58% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.8758 | 87.58% |
| Skin irritation | - | 0.6588 | 65.88% |
| Skin corrosion | - | 0.9108 | 91.08% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4736 | 47.36% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7729 | 77.29% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5341 | 53.41% |
| Acute Oral Toxicity (c) | III | 0.4668 | 46.68% |
| Estrogen receptor binding | + | 0.7174 | 71.74% |
| Androgen receptor binding | + | 0.6459 | 64.59% |
| Thyroid receptor binding | + | 0.6044 | 60.44% |
| Glucocorticoid receptor binding | + | 0.8609 | 86.09% |
| Aromatase binding | + | 0.6919 | 69.19% |
| PPAR gamma | + | 0.8181 | 81.81% |
| Honey bee toxicity | - | 0.7165 | 71.65% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| 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 | 99.27% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.93% | 91.49% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.74% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.63% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.95% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.06% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.74% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.32% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.02% | 93.40% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.70% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.23% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.12% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.11% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.51% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.63% | 96.77% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.54% | 96.21% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.47% | 85.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.65% | 89.63% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 82.04% | 97.31% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.17% | 94.73% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.35% | 96.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139583613 |
| LOTUS | LTS0245577 |
| wikiData | Q75064567 |