Resorcinomycin A
| Internal ID | 59307608-8e28-45cf-af9f-7309f1ee6078 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids |
| IUPAC Name | 2-[[(2S)-2-(diaminomethylideneamino)-2-(3,5-dihydroxy-4-propan-2-ylphenyl)acetyl]amino]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H20N4O5/c1-6(2)11-8(19)3-7(4-9(11)20)12(18-14(15)16)13(23)17-5-10(21)22/h3-4,6,12,19-20H,5H2,1-2H3,(H,17,23)(H,21,22)(H4,15,16,18)/t12-/m0/s1 |
| InChI Key | QMFJWJLPWNAZMH-LBPRGKRZSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C14H20N4O5 |
| Molecular Weight | 324.33 g/mol |
| Exact Mass | 324.14336975 g/mol |
| Topological Polar Surface Area (TPSA) | 171.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | -0.26 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 6 |
| 100234-70-6 |
| N-(alpha-Guanidino-3,5-dihydroxy-4-isopropylphenylacetyl)glycine |
| 2-[[(2S)-2-(diaminomethylideneamino)-2-(3,5-dihydroxy-4-propan-2-ylphenyl)acetyl]amino]acetic acid |
| resorcinomycin |
| 2-[[(2S)-2-(3,5-dihydroxy-4-isopropyl-phenyl)-2-guanidino-acetyl]amino]acetic acid |
| S-Resorcinomycin A |
| SCHEMBL770282 |
| DTXSID00905283 |
| Glycine, N-(N-(aminoiminomethyl)-L-2-(3,5-dihydroxy-4-(1-methylethyl)phenyl)glycyl)- |
| N-{2-Carbamimidamido-2-[3,5-dihydroxy-4-(propan-2-yl)phenyl]-1-hydroxyethylidene}glycine |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8882 | 88.82% |
| Caco-2 | - | 0.7332 | 73.32% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7684 | 76.84% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.9124 | 91.24% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9433 | 94.33% |
| P-glycoprotein inhibitior | - | 0.9104 | 91.04% |
| P-glycoprotein substrate | - | 0.6437 | 64.37% |
| CYP3A4 substrate | - | 0.6176 | 61.76% |
| CYP2C9 substrate | + | 0.7941 | 79.41% |
| CYP2D6 substrate | - | 0.8397 | 83.97% |
| CYP3A4 inhibition | - | 0.9367 | 93.67% |
| CYP2C9 inhibition | - | 0.9161 | 91.61% |
| CYP2C19 inhibition | - | 0.8178 | 81.78% |
| CYP2D6 inhibition | - | 0.9338 | 93.38% |
| CYP1A2 inhibition | - | 0.7489 | 74.89% |
| CYP2C8 inhibition | - | 0.9405 | 94.05% |
| CYP inhibitory promiscuity | - | 0.9915 | 99.15% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7111 | 71.11% |
| Carcinogenicity (trinary) | Non-required | 0.6964 | 69.64% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9143 | 91.43% |
| Skin irritation | - | 0.7949 | 79.49% |
| Skin corrosion | - | 0.9417 | 94.17% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5595 | 55.95% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5784 | 57.84% |
| skin sensitisation | - | 0.8181 | 81.81% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8423 | 84.23% |
| Acute Oral Toxicity (c) | III | 0.6580 | 65.80% |
| Estrogen receptor binding | - | 0.4828 | 48.28% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5988 | 59.88% |
| Aromatase binding | - | 0.5879 | 58.79% |
| PPAR gamma | + | 0.6449 | 64.49% |
| Honey bee toxicity | - | 0.9667 | 96.67% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.5269 | 52.69% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.69% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.31% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.82% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.40% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.13% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.75% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.55% | 90.71% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.55% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.09% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.21% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.15% | 90.00% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 84.23% | 97.88% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.71% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.32% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.27% | 94.73% |
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 | 72447 |
| LOTUS | LTS0005673 |
| wikiData | Q82873722 |