Saframycin Ad-1
| Internal ID | 8b6e23d0-0c07-4b3a-b47a-fdfd175e4b52 |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinoline quinones |
| IUPAC Name | N-[(12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl)methyl]-2-oxobutanamide |
| SMILES (Canonical) | CCC(=O)C(=O)NCC1C2=C(CC3N1C(C4CC5=C(C3N4C)C(=O)C(=C(C5=O)C)OC)C#N)C(=O)C(=C(C2=O)OC)C |
| SMILES (Isomeric) | CCC(=O)C(=O)NCC1C2=C(CC3N1C(C4CC5=C(C3N4C)C(=O)C(=C(C5=O)C)OC)C#N)C(=O)C(=C(C2=O)OC)C |
| InChI | InChI=1S/C30H32N4O8/c1-7-20(35)30(40)32-11-19-21-14(24(36)12(2)28(41-5)26(21)38)9-17-23-22-15(25(37)13(3)29(42-6)27(22)39)8-16(33(23)4)18(10-31)34(17)19/h16-19,23H,7-9,11H2,1-6H3,(H,32,40) |
| InChI Key | GGGQHIDQYVATGY-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H32N4O8 |
| Molecular Weight | 576.60 g/mol |
| Exact Mass | 576.22201399 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.24 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| Saframycin-Ad-1 |
| 107140-33-0 |
| Butanamide, N-((7-cyano-1,5,6,7,9,10,13,14,14a,15-decahydro-2,11-dimethoxy-3,12,16-trimethyl-1,4,10,13-tetraoxo-6,15-imino-4H-isoquino(3,2-b)(3)benzazocin-9-yl)methyl)-2-oxo-, (6R-(6alpha,7beta,9alpha,14abeta,15alpha))- |
| N-[(12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl)methyl]-2-oxobutanamide |
| DTXSID10910242 |
| N-[(7-Cyano-2,11-dimethoxy-3,12,16-trimethyl-1,4,10,13-tetraoxo-1,5,6,7,9,10,13,14,14a,15-decahydro-4H-6,15-epiminoisoquinolino[3,2-b][3]benzazocin-9-yl)methyl]-2-oxobutanamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9824 | 98.24% |
| Caco-2 | - | 0.7499 | 74.99% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5690 | 56.90% |
| OATP2B1 inhibitior | - | 0.7084 | 70.84% |
| OATP1B1 inhibitior | + | 0.9015 | 90.15% |
| OATP1B3 inhibitior | + | 0.9233 | 92.33% |
| MATE1 inhibitior | - | 0.6854 | 68.54% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7684 | 76.84% |
| P-glycoprotein inhibitior | + | 0.7456 | 74.56% |
| P-glycoprotein substrate | + | 0.8353 | 83.53% |
| CYP3A4 substrate | + | 0.6271 | 62.71% |
| CYP2C9 substrate | - | 0.8070 | 80.70% |
| CYP2D6 substrate | - | 0.8046 | 80.46% |
| CYP3A4 inhibition | - | 0.8325 | 83.25% |
| CYP2C9 inhibition | - | 0.8216 | 82.16% |
| CYP2C19 inhibition | - | 0.7848 | 78.48% |
| CYP2D6 inhibition | - | 0.9011 | 90.11% |
| CYP1A2 inhibition | - | 0.8078 | 80.78% |
| CYP2C8 inhibition | - | 0.7006 | 70.06% |
| CYP inhibitory promiscuity | - | 0.8558 | 85.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5796 | 57.96% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | - | 0.9297 | 92.97% |
| Skin irritation | - | 0.7712 | 77.12% |
| Skin corrosion | - | 0.9302 | 93.02% |
| Ames mutagenesis | - | 0.6070 | 60.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3806 | 38.06% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5700 | 57.00% |
| skin sensitisation | - | 0.8710 | 87.10% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8453 | 84.53% |
| Acute Oral Toxicity (c) | III | 0.6180 | 61.80% |
| Estrogen receptor binding | + | 0.7656 | 76.56% |
| Androgen receptor binding | + | 0.6449 | 64.49% |
| Thyroid receptor binding | + | 0.5961 | 59.61% |
| Glucocorticoid receptor binding | + | 0.7647 | 76.47% |
| Aromatase binding | + | 0.6188 | 61.88% |
| PPAR gamma | + | 0.6306 | 63.06% |
| Honey bee toxicity | - | 0.8022 | 80.22% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.4940 | 49.40% |
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 | 99.23% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.30% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.16% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.51% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.53% | 96.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.83% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.31% | 98.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.17% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.79% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.17% | 91.11% |
| CHEMBL5028 | O14672 | ADAM10 | 82.92% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 3086521 |
| LOTUS | LTS0244717 |
| wikiData | Q82880012 |