Cirramycin A1, 4'-O-(tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)-, (4'(2S,5S,6S))-
| Internal ID | a4211649-01b4-43dd-aad7-768d654ebe1e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | 2-[(14E)-9-[(3R,4R,5S,6R)-4-amino-3-hydroxy-5-[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H57NO12/c1-8-26-19(4)33-35(7,48-33)13-11-23(38)17(2)15-22(12-14-37)31(18(3)25(40)16-27(41)45-26)47-34-30(42)29(36)32(21(6)44-34)46-28-10-9-24(39)20(5)43-28/h11,13-14,17-22,24-26,28-34,39-40,42H,8-10,12,15-16,36H2,1-7H3/b13-11+/t17?,18?,19?,20-,21+,22?,24+,25?,26?,28-,29+,30+,31?,32+,33?,34?,35?/m0/s1 |
| InChI Key | GAYWYEZTOAUHGL-HHHNAWRGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H57NO12 |
| Molecular Weight | 683.80 g/mol |
| Exact Mass | 683.38807625 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.95 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| Cirramycin F-1 |
| 74918-31-3 |
| 2-[(14E)-9-[(3R,4R,5S,6R)-4-amino-3-hydroxy-5-[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde |
| Cirramycin A1, 4'-O-(tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)-, (4'(2S,5S,6S))- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5957 | 59.57% |
| Caco-2 | - | 0.8543 | 85.43% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.9143 | 91.43% |
| Subcellular localzation | Mitochondria | 0.3801 | 38.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8543 | 85.43% |
| OATP1B3 inhibitior | + | 0.9055 | 90.55% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6248 | 62.48% |
| P-glycoprotein inhibitior | + | 0.7282 | 72.82% |
| P-glycoprotein substrate | + | 0.7588 | 75.88% |
| CYP3A4 substrate | + | 0.6956 | 69.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8657 | 86.57% |
| CYP3A4 inhibition | - | 0.7041 | 70.41% |
| CYP2C9 inhibition | - | 0.8931 | 89.31% |
| CYP2C19 inhibition | - | 0.8667 | 86.67% |
| CYP2D6 inhibition | - | 0.9321 | 93.21% |
| CYP1A2 inhibition | - | 0.8479 | 84.79% |
| CYP2C8 inhibition | + | 0.7087 | 70.87% |
| CYP inhibitory promiscuity | - | 0.9513 | 95.13% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5414 | 54.14% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.9271 | 92.71% |
| Skin irritation | - | 0.7285 | 72.85% |
| Skin corrosion | - | 0.9109 | 91.09% |
| Ames mutagenesis | - | 0.5754 | 57.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6740 | 67.40% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.7156 | 71.56% |
| skin sensitisation | - | 0.8417 | 84.17% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7710 | 77.10% |
| Acute Oral Toxicity (c) | III | 0.6232 | 62.32% |
| Estrogen receptor binding | + | 0.7822 | 78.22% |
| Androgen receptor binding | + | 0.6509 | 65.09% |
| Thyroid receptor binding | - | 0.5575 | 55.75% |
| Glucocorticoid receptor binding | + | 0.7715 | 77.15% |
| Aromatase binding | + | 0.6015 | 60.15% |
| PPAR gamma | + | 0.7169 | 71.69% |
| Honey bee toxicity | - | 0.6540 | 65.40% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.8272 | 82.72% |
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 | 99.17% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.04% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.43% | 95.93% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.05% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.73% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.34% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.08% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.25% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.51% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.79% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.72% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.95% | 92.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.83% | 92.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.21% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.11% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.45% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.15% | 96.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.41% | 96.61% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.72% | 93.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.02% | 97.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6450466 |
| LOTUS | LTS0017916 |
| wikiData | Q105106257 |