Juanlimycin A
| Internal ID | 2e335555-0d9b-43fa-8674-cc29af02f46e |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Aminobenzoic acids and derivatives > Aminobenzoic acids |
| IUPAC Name | 2-[[(2S,4E,9S,17S,19E,21E,24R)-24-(2-carboxyanilino)-2,14,17,29-tetrahydroxy-5,20-dimethyl-8,10,23,25-tetraoxo-11,26-diazapentacyclo[22.6.1.19,12.027,31.016,32]dotriaconta-1(31),4,6,12,14,16(32),19,21,27,29-decaen-9-yl]amino]benzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H40N4O12/c1-23-11-15-35(53)29-19-25(51)21-33-39(29)46(44(62)48-33,50-32-10-6-4-8-28(32)42(59)60)38(56)18-14-24(2)12-16-36(54)30-20-26(52)22-34-40(30)45(43(61)47-34,37(55)17-13-23)49-31-9-5-3-7-27(31)41(57)58/h3-14,17-22,35-36,49-54H,15-16H2,1-2H3,(H,47,61)(H,48,62)(H,57,58)(H,59,60)/b17-13+,18-14?,23-11+,24-12+/t35-,36-,45-,46+/m0/s1 |
| InChI Key | HIFWMBFGGRILDI-PJQIOJTBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C46H40N4O12 |
| Molecular Weight | 840.80 g/mol |
| Exact Mass | 840.26427272 g/mol |
| Topological Polar Surface Area (TPSA) | 272.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.72 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 6 |
| RefChem:923986 |
| CHEBI:213078 |
| 2-[[(2S,4E,9S,17S,19E,21E,24R)-24-(2-carboxyanilino)-2,14,17,29-tetrahydroxy-5,20-dimethyl-8,10,23,25-tetraoxo-11,26-diazapentacyclo[22.6.1.19,12.027,31.016,32]dotriaconta-1(31),4,6,12,14,16(32),19,21,27,29-decaen-9-yl]amino]benzoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9518 | 95.18% |
| Caco-2 | - | 0.8634 | 86.34% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5059 | 50.59% |
| OATP2B1 inhibitior | + | 0.5715 | 57.15% |
| OATP1B1 inhibitior | + | 0.9068 | 90.68% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9818 | 98.18% |
| BSEP inhibitior | + | 0.9908 | 99.08% |
| P-glycoprotein inhibitior | + | 0.7653 | 76.53% |
| P-glycoprotein substrate | + | 0.5686 | 56.86% |
| CYP3A4 substrate | + | 0.5735 | 57.35% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8532 | 85.32% |
| CYP3A4 inhibition | - | 0.9146 | 91.46% |
| CYP2C9 inhibition | - | 0.6175 | 61.75% |
| CYP2C19 inhibition | - | 0.8136 | 81.36% |
| CYP2D6 inhibition | - | 0.8839 | 88.39% |
| CYP1A2 inhibition | - | 0.6899 | 68.99% |
| CYP2C8 inhibition | + | 0.7967 | 79.67% |
| CYP inhibitory promiscuity | - | 0.6980 | 69.80% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.5299 | 52.99% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9012 | 90.12% |
| Skin irritation | - | 0.8061 | 80.61% |
| Skin corrosion | - | 0.9393 | 93.93% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3972 | 39.72% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6495 | 64.95% |
| skin sensitisation | - | 0.8624 | 86.24% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.7274 | 72.74% |
| Acute Oral Toxicity (c) | III | 0.6333 | 63.33% |
| Estrogen receptor binding | + | 0.7852 | 78.52% |
| Androgen receptor binding | + | 0.7941 | 79.41% |
| Thyroid receptor binding | + | 0.6202 | 62.02% |
| Glucocorticoid receptor binding | + | 0.6513 | 65.13% |
| Aromatase binding | + | 0.5712 | 57.12% |
| PPAR gamma | + | 0.7297 | 72.97% |
| Honey bee toxicity | - | 0.8560 | 85.60% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9765 | 97.65% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.00% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.91% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.91% | 91.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 94.53% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.30% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.60% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.03% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.76% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.83% | 85.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.98% | 93.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.35% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.11% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.32% | 97.09% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 83.19% | 81.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.88% | 94.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.56% | 94.73% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.10% | 87.67% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.95% | 94.42% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.27% | 91.19% |
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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| PubChem | 139587181 |
| LOTUS | LTS0107120 |
| wikiData | Q77559703 |