Saframycin F
| Internal ID | 3a3e31e0-ac54-41b9-a38a-0834c953c548 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzazocines |
| IUPAC Name | N-[(12-cyano-16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl)methyl]-2-oxopropanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H30N4O9/c1-10-22(35)13-7-14-20-18-19(23(36)11(2)28(42-6)26(18)39)24(37)21(32(20)4)15(8-30)33(14)16(9-31-29(40)12(3)34)17(13)25(38)27(10)41-5/h14-16,20-21,36,39H,7,9H2,1-6H3,(H,31,40) |
| InChI Key | WDQZQIAZHSHOFD-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H30N4O9 |
| Molecular Weight | 578.60 g/mol |
| Exact Mass | 578.20127855 g/mol |
| Topological Polar Surface Area (TPSA) | 187.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.38 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| 21-Cyanosaframycin D |
| 92569-03-4 |
| N-[(12-cyano-16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl)methyl]-2-oxopropanamide |
| Propanamide, N-((7-cyano-6,7,9,10,13,14,14a,15-octahydro-1,4-dihydroxy-2,11-dimethoxy-3,12,16-trimethyl-5,10,13-trioxo-6,15-imino-5H-isoquino(3,2-b)(3)benzazocin-9-yl)methyl)-2-oxo-, (6S-(6alpha,7beta,9alpha,14abeta,15alpha))- |
| DTXSID00919103 |
| N-[(7-Cyano-1,4-dihydroxy-2,11-dimethoxy-3,12,16-trimethyl-5,10,13-trioxo-6,7,9,10,13,14,14a,15-octahydro-5H-6,15-epiminoisoquinolino[3,2-b][3]benzazocin-9-yl)methyl]-2-oxopropanamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9056 | 90.56% |
| Caco-2 | - | 0.8045 | 80.45% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6707 | 67.07% |
| OATP2B1 inhibitior | - | 0.7079 | 70.79% |
| OATP1B1 inhibitior | + | 0.8552 | 85.52% |
| OATP1B3 inhibitior | + | 0.9279 | 92.79% |
| MATE1 inhibitior | - | 0.8054 | 80.54% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6561 | 65.61% |
| P-glycoprotein inhibitior | + | 0.6167 | 61.67% |
| P-glycoprotein substrate | + | 0.7968 | 79.68% |
| CYP3A4 substrate | + | 0.6901 | 69.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7912 | 79.12% |
| CYP3A4 inhibition | - | 0.5087 | 50.87% |
| CYP2C9 inhibition | - | 0.7070 | 70.70% |
| CYP2C19 inhibition | - | 0.8106 | 81.06% |
| CYP2D6 inhibition | - | 0.9052 | 90.52% |
| CYP1A2 inhibition | - | 0.7580 | 75.80% |
| CYP2C8 inhibition | + | 0.5229 | 52.29% |
| CYP inhibitory promiscuity | - | 0.8227 | 82.27% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6140 | 61.40% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.9253 | 92.53% |
| Skin irritation | - | 0.7868 | 78.68% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6894 | 68.94% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5274 | 52.74% |
| skin sensitisation | - | 0.8795 | 87.95% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8834 | 88.34% |
| Acute Oral Toxicity (c) | III | 0.6505 | 65.05% |
| Estrogen receptor binding | + | 0.7098 | 70.98% |
| Androgen receptor binding | + | 0.6720 | 67.20% |
| Thyroid receptor binding | + | 0.5476 | 54.76% |
| Glucocorticoid receptor binding | + | 0.7234 | 72.34% |
| Aromatase binding | + | 0.6020 | 60.20% |
| PPAR gamma | + | 0.5929 | 59.29% |
| Honey bee toxicity | - | 0.7669 | 76.69% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.6857 | 68.57% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.11% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.11% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.96% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.85% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.35% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.74% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.63% | 96.43% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.29% | 98.75% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.55% | 97.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.24% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.76% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.63% | 97.50% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 83.53% | 96.25% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.80% | 94.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.62% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.50% | 93.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.33% | 95.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.21% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 3086354 |
| LOTUS | LTS0034167 |
| wikiData | Q82891531 |