Saframycin Mx1
| Internal ID | 571f9669-01e5-41c2-8864-2c8c392206a9 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid amides |
| IUPAC Name | (2S)-2-amino-N-[[(1S,2S,10R,12S,13R,14S)-12,16,19-trihydroxy-7,14,18-trimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]propanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H38N4O9/c1-10-21(34)13-8-14-19-17-18(22(35)11(2)26(41-6)24(17)37)27(42-7)20(32(19)4)29(39)33(14)15(9-31-28(38)12(3)30)16(13)23(36)25(10)40-5/h12,14-15,19-20,27,29,35,37,39H,8-9,30H2,1-7H3,(H,31,38)/t12-,14-,15-,19+,20+,27-,29-/m0/s1 |
| InChI Key | QSLZNGPMBOCIAZ-QSNGQZDXSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C29H38N4O9 |
| Molecular Weight | 586.60 g/mol |
| Exact Mass | 586.26387880 g/mol |
| Topological Polar Surface Area (TPSA) | 184.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | 0.06 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| 113036-78-5 |
| DTXSID30150269 |
| (2S)-2-amino-N-[[(1S,2S,10R,12S,13R,14S)-12,16,19-trihydroxy-7,14,18-trimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]propanamide |
| Propanamide, 2-amino-N-((6,7,9,10,13,14,14a,15-octahydro-1,4,7-trihydroxy-2,5,11-trimethoxy-3,12,16-trimethyl-10,13-dioxo-6,15-imino-5H-isoquino(3,2-b)(3)benzazocin-9-yl)methyl)-, (5S-(5-alpha,6-beta,7-alpha,9-beta(R*),14a-alpha,15-beta))- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6540 | 65.40% |
| Caco-2 | - | 0.7997 | 79.97% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6753 | 67.53% |
| OATP2B1 inhibitior | - | 0.7115 | 71.15% |
| OATP1B1 inhibitior | + | 0.8706 | 87.06% |
| OATP1B3 inhibitior | + | 0.9314 | 93.14% |
| MATE1 inhibitior | - | 0.7854 | 78.54% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5640 | 56.40% |
| P-glycoprotein inhibitior | + | 0.6038 | 60.38% |
| P-glycoprotein substrate | + | 0.8567 | 85.67% |
| CYP3A4 substrate | + | 0.6653 | 66.53% |
| CYP2C9 substrate | - | 0.8091 | 80.91% |
| CYP2D6 substrate | - | 0.8054 | 80.54% |
| CYP3A4 inhibition | - | 0.7096 | 70.96% |
| CYP2C9 inhibition | - | 0.8063 | 80.63% |
| CYP2C19 inhibition | - | 0.8241 | 82.41% |
| CYP2D6 inhibition | - | 0.8995 | 89.95% |
| CYP1A2 inhibition | - | 0.7914 | 79.14% |
| CYP2C8 inhibition | + | 0.4733 | 47.33% |
| CYP inhibitory promiscuity | - | 0.9070 | 90.70% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5795 | 57.95% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.9350 | 93.50% |
| Skin irritation | - | 0.7762 | 77.62% |
| Skin corrosion | - | 0.9345 | 93.45% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5937 | 59.37% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8749 | 87.49% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.9348 | 93.48% |
| Acute Oral Toxicity (c) | III | 0.6302 | 63.02% |
| Estrogen receptor binding | + | 0.6681 | 66.81% |
| Androgen receptor binding | + | 0.6991 | 69.91% |
| Thyroid receptor binding | + | 0.5465 | 54.65% |
| Glucocorticoid receptor binding | + | 0.7536 | 75.36% |
| Aromatase binding | + | 0.6478 | 64.78% |
| PPAR gamma | + | 0.5937 | 59.37% |
| Honey bee toxicity | - | 0.7684 | 76.84% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.3767 | 37.67% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.06% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.98% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.90% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.96% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.55% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.38% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.52% | 93.56% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.63% | 95.58% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.00% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.27% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.11% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.72% | 94.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.93% | 96.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.75% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.48% | 97.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.41% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 3036879 |
| LOTUS | LTS0187869 |
| wikiData | Q83016284 |