Resorcinomycin B
| Internal ID | 1eb06d17-1736-4e9b-a194-ef16211991ae |
| 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-(4-ethyl-3,5-dihydroxyphenyl)acetyl]amino]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H18N4O5/c1-2-7-8(18)3-6(4-9(7)19)11(17-13(14)15)12(22)16-5-10(20)21/h3-4,11,18-19H,2,5H2,1H3,(H,16,22)(H,20,21)(H4,14,15,17)/t11-/m0/s1 |
| InChI Key | SYZOREHQSLMKDW-NSHDSACASA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C13H18N4O5 |
| Molecular Weight | 310.31 g/mol |
| Exact Mass | 310.12771969 g/mol |
| Topological Polar Surface Area (TPSA) | 171.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -0.82 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 6 |
| 100234-69-3 |
| 2-[[(2S)-2-(diaminomethylideneamino)-2-(4-ethyl-3,5-dihydroxyphenyl)acetyl]amino]acetic acid |
| SCHEMBL10344208 |
| DTXSID40143046 |
| N-(alpha-Guanidino-3,5-dihydroxy-4-ethylphenylacetyl)glycine |
| Glycine, N-(N-(aminoiminomethyl)-L-2-(4-ethyl-3,5-dihydroxyphenyl)glycyl)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8825 | 88.25% |
| Caco-2 | - | 0.7570 | 75.70% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7376 | 73.76% |
| OATP2B1 inhibitior | - | 0.7159 | 71.59% |
| OATP1B1 inhibitior | + | 0.9070 | 90.70% |
| OATP1B3 inhibitior | + | 0.9448 | 94.48% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9458 | 94.58% |
| P-glycoprotein inhibitior | - | 0.9383 | 93.83% |
| P-glycoprotein substrate | - | 0.6636 | 66.36% |
| CYP3A4 substrate | - | 0.6522 | 65.22% |
| CYP2C9 substrate | + | 0.6061 | 60.61% |
| CYP2D6 substrate | - | 0.8232 | 82.32% |
| CYP3A4 inhibition | - | 0.9669 | 96.69% |
| CYP2C9 inhibition | - | 0.9123 | 91.23% |
| CYP2C19 inhibition | - | 0.8200 | 82.00% |
| CYP2D6 inhibition | - | 0.9205 | 92.05% |
| CYP1A2 inhibition | - | 0.7626 | 76.26% |
| CYP2C8 inhibition | - | 0.8767 | 87.67% |
| CYP inhibitory promiscuity | - | 0.9942 | 99.42% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6711 | 67.11% |
| Carcinogenicity (trinary) | Non-required | 0.6899 | 68.99% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9419 | 94.19% |
| Skin irritation | - | 0.7896 | 78.96% |
| Skin corrosion | - | 0.9457 | 94.57% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4472 | 44.72% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5091 | 50.91% |
| skin sensitisation | - | 0.8087 | 80.87% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.9310 | 93.10% |
| Acute Oral Toxicity (c) | III | 0.6538 | 65.38% |
| Estrogen receptor binding | + | 0.6931 | 69.31% |
| Androgen receptor binding | + | 0.6159 | 61.59% |
| Thyroid receptor binding | + | 0.5531 | 55.31% |
| Glucocorticoid receptor binding | + | 0.7972 | 79.72% |
| Aromatase binding | - | 0.5327 | 53.27% |
| PPAR gamma | + | 0.7534 | 75.34% |
| Honey bee toxicity | - | 0.9717 | 97.17% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | - | 0.5978 | 59.78% |
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 | 98.93% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.02% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.37% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.49% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.19% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.30% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.30% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.65% | 98.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.86% | 90.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.20% | 90.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 82.52% | 80.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.45% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.90% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.70% | 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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| PubChem | 127503 |
| LOTUS | LTS0249456 |
| wikiData | Q83006706 |