Chaxamycin B
| Internal ID | f885d244-371d-4096-9974-6894feb60e25 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (7E,9S,10S,11R,12R,13R,14R,15R,16S,17S,18E,20Z)-4,10,12,14,16-pentahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H45NO9/c1-15-11-9-10-12-24(37)36-27-19(5)34(44)25-23(35(27)45)14-18(4)31(41)26(25)30(40)17(3)13-16(2)29(39)21(7)33(43)22(8)32(42)20(6)28(15)38/h9-16,20-22,28-29,32-33,38-39,41-43H,1-8H3,(H,36,37)/b11-9+,12-10-,17-13+/t15-,16-,20+,21+,22+,28-,29-,32+,33+/m0/s1 |
| InChI Key | YIELQFCSZNNHLS-AIGVRGBASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H45NO9 |
| Molecular Weight | 623.70 g/mol |
| Exact Mass | 623.30943201 g/mol |
| Topological Polar Surface Area (TPSA) | 181.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 3.35 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 0 |
| CHEBI:69810 |
| Chaxamycin B, rel- |
| CHEMBL1814385 |
| Q27138153 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9925 | 99.25% |
| Caco-2 | - | 0.8193 | 81.93% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5476 | 54.76% |
| OATP2B1 inhibitior | + | 0.5840 | 58.40% |
| OATP1B1 inhibitior | + | 0.8221 | 82.21% |
| OATP1B3 inhibitior | + | 0.9393 | 93.93% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.8633 | 86.33% |
| P-glycoprotein inhibitior | + | 0.6320 | 63.20% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6542 | 65.42% |
| 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 | + | 0.5403 | 54.03% |
| CYP inhibitory promiscuity | + | 0.5605 | 56.05% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8983 | 89.83% |
| Carcinogenicity (trinary) | Non-required | 0.5373 | 53.73% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9244 | 92.44% |
| Skin irritation | - | 0.8216 | 82.16% |
| Skin corrosion | - | 0.9575 | 95.75% |
| Ames mutagenesis | + | 0.6546 | 65.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3961 | 39.61% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8769 | 87.69% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.5655 | 56.55% |
| Acute Oral Toxicity (c) | III | 0.6193 | 61.93% |
| Estrogen receptor binding | + | 0.7347 | 73.47% |
| Androgen receptor binding | + | 0.7401 | 74.01% |
| Thyroid receptor binding | + | 0.5544 | 55.44% |
| Glucocorticoid receptor binding | + | 0.6806 | 68.06% |
| Aromatase binding | + | 0.5231 | 52.31% |
| PPAR gamma | + | 0.7379 | 73.79% |
| Honey bee toxicity | - | 0.7907 | 79.07% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| 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 | 97.25% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.98% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.18% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.85% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 92.57% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.70% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.91% | 99.23% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.82% | 96.21% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.81% | 91.49% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 89.89% | 95.52% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.56% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.03% | 100.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.62% | 91.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.14% | 94.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.07% | 85.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.80% | 96.09% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.49% | 96.00% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 80.93% | 95.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.75% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 53344651 |
| LOTUS | LTS0060631 |
| wikiData | Q27138153 |