Chaxamycin A
| Internal ID | e2478167-5f9d-4e24-9d9a-941a30c8d476 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (7E,9S,10S,11R,12R,13R,14R,15R,16S,17S,18E,20Z)-2,4,10,12,14,16-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1,3,5(27),7,18,20,24-heptaene-6,22,26,28-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H45NO10/c1-14-11-9-10-12-22(37)36-26-17(4)32(43)23-24(33(44)21(8)34(45)25(23)35(26)46)29(40)16(3)13-15(2)28(39)19(6)31(42)20(7)30(41)18(5)27(14)38/h9-15,18-20,27-28,30-31,38-39,41-42,44-45H,1-8H3,(H,36,37)/b11-9+,12-10-,16-13+/t14-,15-,18+,19+,20+,27-,28-,30+,31+/m0/s1 |
| InChI Key | OWRAZHDHNJAEKU-NMCWGSMOSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C35H45NO10 |
| Molecular Weight | 639.70 g/mol |
| Exact Mass | 639.30434663 g/mol |
| Topological Polar Surface Area (TPSA) | 202.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.05 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 0 |
| RefChem:125084 |
| (7E,9S,10S,11R,12R,13R,14R,15R,16S,17S,18E,20Z)-2,4,10,12,14,16-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo(22.3.1.05,27)octacosa-1,3,5(27),7,18,20,24-heptaene-6,22,26,28-tetrone |
| Chaxamycin A, rel- |
| CHEMBL1814384 |
| SCHEMBL29885392 |
| CHEBI:69809 |
| Q27138151 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9925 | 99.25% |
| Caco-2 | - | 0.8310 | 83.10% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5476 | 54.76% |
| OATP2B1 inhibitior | + | 0.5868 | 58.68% |
| OATP1B1 inhibitior | + | 0.7970 | 79.70% |
| OATP1B3 inhibitior | + | 0.9393 | 93.93% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.8190 | 81.90% |
| P-glycoprotein inhibitior | + | 0.6067 | 60.67% |
| P-glycoprotein substrate | - | 0.5690 | 56.90% |
| CYP3A4 substrate | + | 0.6286 | 62.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8827 | 88.27% |
| CYP3A4 inhibition | - | 0.7588 | 75.88% |
| CYP2C9 inhibition | - | 0.6318 | 63.18% |
| CYP2C19 inhibition | - | 0.6571 | 65.71% |
| CYP2D6 inhibition | - | 0.7802 | 78.02% |
| CYP1A2 inhibition | + | 0.5973 | 59.73% |
| CYP2C8 inhibition | - | 0.5640 | 56.40% |
| CYP inhibitory promiscuity | + | 0.5605 | 56.05% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8983 | 89.83% |
| Carcinogenicity (trinary) | Non-required | 0.5373 | 53.73% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9147 | 91.47% |
| Skin irritation | - | 0.8216 | 82.16% |
| Skin corrosion | - | 0.9575 | 95.75% |
| Ames mutagenesis | + | 0.5481 | 54.81% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6522 | 65.22% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8769 | 87.69% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.5633 | 56.33% |
| Acute Oral Toxicity (c) | III | 0.6193 | 61.93% |
| Estrogen receptor binding | + | 0.7176 | 71.76% |
| Androgen receptor binding | + | 0.6836 | 68.36% |
| Thyroid receptor binding | + | 0.5382 | 53.82% |
| Glucocorticoid receptor binding | + | 0.6683 | 66.83% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7163 | 71.63% |
| Honey bee toxicity | - | 0.7985 | 79.85% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8739 | 87.39% |
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 | 96.00% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.36% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.15% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.35% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.30% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.49% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.89% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.67% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.98% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.53% | 100.00% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 82.29% | 95.92% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.09% | 90.71% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 81.90% | 95.52% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53344650 |
| LOTUS | LTS0272523 |
| wikiData | Q27138151 |