Xiamenmycin A
| Internal ID | 5a3fcdc6-983a-4519-9fe9-6f0cebda7439 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids |
| IUPAC Name | (2S,3R)-3-hydroxy-2-[[(2R,3S)-3-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-6-carbonyl]amino]butanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H29NO6/c1-12(2)6-5-9-21(4)17(24)11-15-10-14(7-8-16(15)28-21)19(25)22-18(13(3)23)20(26)27/h6-8,10,13,17-18,23-24H,5,9,11H2,1-4H3,(H,22,25)(H,26,27)/t13-,17+,18+,21-/m1/s1 |
| InChI Key | JEQRSDJVWOFRBQ-HTRFZCGXSA-N |
| Popularity | 12 references in papers |
| Molecular Formula | C21H29NO6 |
| Molecular Weight | 391.50 g/mol |
| Exact Mass | 391.19948764 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.05 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8784 | 87.84% |
| Caco-2 | - | 0.7721 | 77.21% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5580 | 55.80% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8382 | 83.82% |
| OATP1B3 inhibitior | + | 0.8888 | 88.88% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8322 | 83.22% |
| BSEP inhibitior | + | 0.5950 | 59.50% |
| P-glycoprotein inhibitior | - | 0.6496 | 64.96% |
| P-glycoprotein substrate | + | 0.5495 | 54.95% |
| CYP3A4 substrate | + | 0.5867 | 58.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8092 | 80.92% |
| CYP3A4 inhibition | - | 0.8119 | 81.19% |
| CYP2C9 inhibition | - | 0.7548 | 75.48% |
| CYP2C19 inhibition | - | 0.6779 | 67.79% |
| CYP2D6 inhibition | - | 0.9179 | 91.79% |
| CYP1A2 inhibition | - | 0.6361 | 63.61% |
| CYP2C8 inhibition | - | 0.7147 | 71.47% |
| CYP inhibitory promiscuity | - | 0.8115 | 81.15% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6295 | 62.95% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9764 | 97.64% |
| Skin irritation | - | 0.7284 | 72.84% |
| Skin corrosion | - | 0.9335 | 93.35% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4473 | 44.73% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8303 | 83.03% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6261 | 62.61% |
| Acute Oral Toxicity (c) | III | 0.5308 | 53.08% |
| Estrogen receptor binding | - | 0.5174 | 51.74% |
| Androgen receptor binding | - | 0.5347 | 53.47% |
| Thyroid receptor binding | + | 0.5422 | 54.22% |
| Glucocorticoid receptor binding | - | 0.6705 | 67.05% |
| Aromatase binding | + | 0.5382 | 53.82% |
| PPAR gamma | + | 0.6232 | 62.32% |
| Honey bee toxicity | - | 0.8463 | 84.63% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9873 | 98.73% |
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 | 97.38% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.88% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.57% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.44% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.20% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.61% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.51% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.23% | 99.17% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 91.14% | 89.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.31% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.24% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.36% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.07% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.52% | 96.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.68% | 97.50% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.37% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.09% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.94% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.06% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.31% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.65% | 100.00% |
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 | 145720545 |
| LOTUS | LTS0250552 |
| wikiData | Q105126358 |