Strepoxepinmycin C
| Internal ID | c75542e9-23d1-468e-ae87-cae852f7579e |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | methyl 2-[(1R,3S,4aS,10aS)-8-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate |
| SMILES (Canonical) | CC1C(C(CC(O1)C2=C(C3=C(C=C2)C(=O)C4(CC(OC(C4(C3=O)O)C)CC(=O)OC)O)O)N(C)C)O |
| SMILES (Isomeric) | C[C@@H]1[C@H]([C@@H](C[C@@H](O1)C2=C(C3=C(C=C2)C(=O)[C@@]4(C[C@H](O[C@@H]([C@]4(C3=O)O)C)CC(=O)OC)O)O)N(C)C)O |
| InChI | InChI=1S/C25H33NO10/c1-11-20(28)16(26(3)4)9-17(35-11)14-6-7-15-19(21(14)29)23(31)25(33)12(2)36-13(8-18(27)34-5)10-24(25,32)22(15)30/h6-7,11-13,16-17,20,28-29,32-33H,8-10H2,1-5H3/t11-,12-,13-,16-,17-,20-,24-,25-/m1/s1 |
| InChI Key | GAVNVFNXYZXONL-XARPAGAKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H33NO10 |
| Molecular Weight | 507.50 g/mol |
| Exact Mass | 507.21044625 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 0.11 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| Strepoxepinmycin C |
| BDBM50459502 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7691 | 76.91% |
| Caco-2 | - | 0.7276 | 72.76% |
| Blood Brain Barrier | - | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.3366 | 33.66% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.8589 | 85.89% |
| OATP1B3 inhibitior | + | 0.9423 | 94.23% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5396 | 53.96% |
| P-glycoprotein inhibitior | - | 0.4290 | 42.90% |
| P-glycoprotein substrate | + | 0.8298 | 82.98% |
| CYP3A4 substrate | + | 0.7176 | 71.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7933 | 79.33% |
| CYP3A4 inhibition | - | 0.7773 | 77.73% |
| CYP2C9 inhibition | - | 0.8501 | 85.01% |
| CYP2C19 inhibition | - | 0.8697 | 86.97% |
| CYP2D6 inhibition | - | 0.8482 | 84.82% |
| CYP1A2 inhibition | - | 0.5901 | 59.01% |
| CYP2C8 inhibition | - | 0.6227 | 62.27% |
| CYP inhibitory promiscuity | - | 0.9148 | 91.48% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5335 | 53.35% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9295 | 92.95% |
| Skin irritation | - | 0.7964 | 79.64% |
| Skin corrosion | - | 0.9312 | 93.12% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5526 | 55.26% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6681 | 66.81% |
| skin sensitisation | - | 0.9016 | 90.16% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6864 | 68.64% |
| Acute Oral Toxicity (c) | III | 0.5141 | 51.41% |
| Estrogen receptor binding | + | 0.6451 | 64.51% |
| Androgen receptor binding | + | 0.6774 | 67.74% |
| Thyroid receptor binding | - | 0.5336 | 53.36% |
| Glucocorticoid receptor binding | + | 0.7043 | 70.43% |
| Aromatase binding | + | 0.6711 | 67.11% |
| PPAR gamma | - | 0.5199 | 51.99% |
| Honey bee toxicity | - | 0.8450 | 84.50% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.7872 | 78.72% |
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 | 99.35% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.84% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.59% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.28% | 96.09% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 95.73% | 95.64% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.34% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.56% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.43% | 94.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.07% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.02% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.99% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.58% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.91% | 96.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.59% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.20% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.05% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.98% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.93% | 98.75% |
| CHEMBL5028 | O14672 | ADAM10 | 83.63% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.92% | 90.71% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.10% | 98.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.68% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139590150 |
| LOTUS | LTS0133273 |
| wikiData | Q105005669 |