Chaxamycin C
| Internal ID | 5d20b075-85b4-4a35-bbfb-8f456ed3df33 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (7E,9R,10S,11R,12R,13R,14R,15R,16S,17S,18E,20Z)-2,4,10,12,14,16-hexahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,25-heptamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1,3,5(27),7,18,20,24-heptaene-6,22,26,28-tetrone |
| SMILES (Canonical) | CC1C=CC=CC(=O)NC2=C(C(=O)C3=C(C(=C(C(=C3C2=O)O)C)O)C(=O)C(=CC(C(C(C(C(C(C(C1O)C)O)C)O)C)O)CO)C)C |
| SMILES (Isomeric) | C[C@H]1/C=C/C=C\C(=O)NC2=C(C(=O)C3=C(C(=C(C(=C3C2=O)O)C)O)C(=O)/C(=C/[C@@H]([C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)O)C)O)CO)/C)C |
| InChI | InChI=1S/C35H45NO11/c1-14-10-8-9-11-22(38)36-26-16(3)32(44)23-24(33(45)20(7)34(46)25(23)35(26)47)28(40)15(2)12-21(13-37)31(43)19(6)30(42)18(5)29(41)17(4)27(14)39/h8-12,14,17-19,21,27,29-31,37,39,41-43,45-46H,13H2,1-7H3,(H,36,38)/b10-8+,11-9-,15-12+/t14-,17+,18+,19-,21+,27-,29+,30-,31+/m0/s1 |
| InChI Key | DKNKXGMUDKSFMM-RRFXWELOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C35H45NO11 |
| Molecular Weight | 655.70 g/mol |
| Exact Mass | 655.29926125 g/mol |
| Topological Polar Surface Area (TPSA) | 222.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.03 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 1 |
| CHEBI:69811 |
| Chaxamycin C, rel- |
| CHEMBL1814386 |
| Q27138154 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9898 | 98.98% |
| Caco-2 | - | 0.8620 | 86.20% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7026 | 70.26% |
| OATP2B1 inhibitior | - | 0.5586 | 55.86% |
| OATP1B1 inhibitior | + | 0.7836 | 78.36% |
| OATP1B3 inhibitior | + | 0.9300 | 93.00% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9187 | 91.87% |
| P-glycoprotein inhibitior | + | 0.6410 | 64.10% |
| P-glycoprotein substrate | + | 0.5052 | 50.52% |
| CYP3A4 substrate | + | 0.6365 | 63.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8871 | 88.71% |
| CYP3A4 inhibition | - | 0.7665 | 76.65% |
| CYP2C9 inhibition | - | 0.6648 | 66.48% |
| CYP2C19 inhibition | - | 0.6372 | 63.72% |
| CYP2D6 inhibition | - | 0.8693 | 86.93% |
| CYP1A2 inhibition | + | 0.5991 | 59.91% |
| CYP2C8 inhibition | + | 0.5163 | 51.63% |
| CYP inhibitory promiscuity | + | 0.5789 | 57.89% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9171 | 91.71% |
| Carcinogenicity (trinary) | Non-required | 0.6413 | 64.13% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9204 | 92.04% |
| Skin irritation | - | 0.8060 | 80.60% |
| Skin corrosion | - | 0.9460 | 94.60% |
| Ames mutagenesis | + | 0.5281 | 52.81% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6919 | 69.19% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5181 | 51.81% |
| skin sensitisation | - | 0.8457 | 84.57% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5826 | 58.26% |
| Acute Oral Toxicity (c) | III | 0.6638 | 66.38% |
| Estrogen receptor binding | + | 0.7564 | 75.64% |
| Androgen receptor binding | + | 0.7005 | 70.05% |
| Thyroid receptor binding | + | 0.5366 | 53.66% |
| Glucocorticoid receptor binding | + | 0.6908 | 69.08% |
| Aromatase binding | + | 0.5490 | 54.90% |
| PPAR gamma | + | 0.7273 | 72.73% |
| Honey bee toxicity | - | 0.8198 | 81.98% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.8078 | 80.78% |
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 | 96.22% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.26% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.58% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.08% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.07% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.02% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.01% | 99.23% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 86.78% | 89.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.24% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.83% | 94.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.65% | 93.03% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.33% | 96.90% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.01% | 90.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.98% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.96% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.66% | 96.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53344652 |
| LOTUS | LTS0186610 |
| wikiData | Q27138154 |