Pulcherosine
| Internal ID | 9dee6308-1f24-427d-b4f0-bb48e7e6fb13 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Tyrosine and derivatives |
| IUPAC Name | 2-amino-3-[4-[5-(2-amino-2-carboxyethyl)-3-[5-(2-amino-2-carboxyethyl)-2-hydroxyphenyl]-2-hydroxyphenoxy]phenyl]propanoic acid |
| SMILES (Canonical) | C1=CC(=CC=C1CC(C(=O)O)N)OC2=CC(=CC(=C2O)C3=C(C=CC(=C3)CC(C(=O)O)N)O)CC(C(=O)O)N |
| SMILES (Isomeric) | C1=CC(=CC=C1CC(C(=O)O)N)OC2=CC(=CC(=C2O)C3=C(C=CC(=C3)CC(C(=O)O)N)O)CC(C(=O)O)N |
| InChI | InChI=1S/C27H29N3O9/c28-19(25(33)34)9-13-1-4-16(5-2-13)39-23-12-15(11-21(30)27(37)38)8-18(24(23)32)17-7-14(3-6-22(17)31)10-20(29)26(35)36/h1-8,12,19-21,31-32H,9-11,28-30H2,(H,33,34)(H,35,36)(H,37,38) |
| InChI Key | YLKSMWKXSSBSNR-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C27H29N3O9 |
| Molecular Weight | 539.50 g/mol |
| Exact Mass | 539.19037951 g/mol |
| Topological Polar Surface Area (TPSA) | 240.00 Ų |
| XlogP | -5.60 |
| Atomic LogP (AlogP) | 1.42 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 12 |
| CHEBI:193903 |
| 5-[4-(2-Amino-2-carboxyethyl)phenoxy]-3,3'-dityrosine |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9592 | 95.92% |
| Caco-2 | - | 0.8911 | 89.11% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5227 | 52.27% |
| OATP2B1 inhibitior | - | 0.5644 | 56.44% |
| OATP1B1 inhibitior | + | 0.9152 | 91.52% |
| OATP1B3 inhibitior | + | 0.9215 | 92.15% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7689 | 76.89% |
| P-glycoprotein inhibitior | + | 0.6476 | 64.76% |
| P-glycoprotein substrate | - | 0.8738 | 87.38% |
| CYP3A4 substrate | - | 0.5234 | 52.34% |
| CYP2C9 substrate | - | 0.6907 | 69.07% |
| CYP2D6 substrate | - | 0.7377 | 73.77% |
| CYP3A4 inhibition | - | 0.8748 | 87.48% |
| CYP2C9 inhibition | - | 0.8871 | 88.71% |
| CYP2C19 inhibition | - | 0.8987 | 89.87% |
| CYP2D6 inhibition | - | 0.9276 | 92.76% |
| CYP1A2 inhibition | - | 0.8559 | 85.59% |
| CYP2C8 inhibition | + | 0.8059 | 80.59% |
| CYP inhibitory promiscuity | - | 0.9243 | 92.43% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7011 | 70.11% |
| Carcinogenicity (trinary) | Non-required | 0.6505 | 65.05% |
| Eye corrosion | - | 0.9967 | 99.67% |
| Eye irritation | - | 0.9080 | 90.80% |
| Skin irritation | - | 0.8520 | 85.20% |
| Skin corrosion | - | 0.9395 | 93.95% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4465 | 44.65% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.7127 | 71.27% |
| skin sensitisation | - | 0.8223 | 82.23% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8072 | 80.72% |
| Acute Oral Toxicity (c) | III | 0.7140 | 71.40% |
| Estrogen receptor binding | + | 0.7203 | 72.03% |
| Androgen receptor binding | + | 0.8619 | 86.19% |
| Thyroid receptor binding | + | 0.5800 | 58.00% |
| Glucocorticoid receptor binding | + | 0.6625 | 66.25% |
| Aromatase binding | + | 0.5995 | 59.95% |
| PPAR gamma | + | 0.6465 | 64.65% |
| Honey bee toxicity | - | 0.8676 | 86.76% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6999 | 69.99% |
| Fish aquatic toxicity | + | 0.9354 | 93.54% |
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 |
|---|---|---|---|---|
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 98.71% | 99.15% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.36% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.21% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.24% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.97% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.66% | 95.17% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 92.41% | 90.24% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.36% | 90.20% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.87% | 96.95% |
| CHEMBL236 | P41143 | Delta opioid receptor | 89.52% | 99.35% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.12% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.93% | 97.21% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.42% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.84% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 87.70% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.08% | 91.49% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.23% | 97.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.62% | 95.89% |
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 | 124402 |
| LOTUS | LTS0266790 |
| wikiData | Q104396441 |