Lycogarubicacid methyl ester
| Internal ID | 128db98c-6261-41c3-8cf0-7ea94e9c122d |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | 3,4-bis(1H-indol-3-yl)-5-methoxycarbonyl-1H-pyrrole-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H17N3O4/c1-30-23(29)21-19(15-11-25-17-9-5-3-7-13(15)17)18(20(26-21)22(27)28)14-10-24-16-8-4-2-6-12(14)16/h2-11,24-26H,1H3,(H,27,28) |
| InChI Key | CUKHLCPFGKVMHR-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C23H17N3O4 |
| Molecular Weight | 399.40 g/mol |
| Exact Mass | 399.12190603 g/mol |
| Topological Polar Surface Area (TPSA) | 111.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.80 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| CHEMBL585151 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9685 | 96.85% |
| Caco-2 | - | 0.6483 | 64.83% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8145 | 81.45% |
| OATP2B1 inhibitior | - | 0.7108 | 71.08% |
| OATP1B1 inhibitior | + | 0.9143 | 91.43% |
| OATP1B3 inhibitior | + | 0.9433 | 94.33% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7454 | 74.54% |
| P-glycoprotein inhibitior | - | 0.4570 | 45.70% |
| P-glycoprotein substrate | - | 0.8496 | 84.96% |
| CYP3A4 substrate | + | 0.5848 | 58.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8784 | 87.84% |
| CYP3A4 inhibition | - | 0.7155 | 71.55% |
| CYP2C9 inhibition | - | 0.5897 | 58.97% |
| CYP2C19 inhibition | - | 0.5643 | 56.43% |
| CYP2D6 inhibition | - | 0.9192 | 91.92% |
| CYP1A2 inhibition | + | 0.8098 | 80.98% |
| CYP2C8 inhibition | + | 0.5685 | 56.85% |
| CYP inhibitory promiscuity | - | 0.5807 | 58.07% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8843 | 88.43% |
| Carcinogenicity (trinary) | Non-required | 0.6338 | 63.38% |
| Eye corrosion | - | 0.9945 | 99.45% |
| Eye irritation | - | 0.5477 | 54.77% |
| Skin irritation | - | 0.8476 | 84.76% |
| Skin corrosion | - | 0.9635 | 96.35% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7212 | 72.12% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5677 | 56.77% |
| skin sensitisation | - | 0.9405 | 94.05% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.4770 | 47.70% |
| Acute Oral Toxicity (c) | III | 0.4363 | 43.63% |
| Estrogen receptor binding | + | 0.8285 | 82.85% |
| Androgen receptor binding | + | 0.7082 | 70.82% |
| Thyroid receptor binding | + | 0.5950 | 59.50% |
| Glucocorticoid receptor binding | + | 0.7925 | 79.25% |
| Aromatase binding | + | 0.7441 | 74.41% |
| PPAR gamma | + | 0.7424 | 74.24% |
| Honey bee toxicity | - | 0.9106 | 91.06% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9124 | 91.24% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.18% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.11% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.88% | 96.09% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 93.61% | 92.67% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.30% | 94.08% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.86% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.65% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.91% | 94.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.58% | 99.23% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 85.72% | 93.24% |
| CHEMBL5028 | O14672 | ADAM10 | 83.86% | 97.50% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 82.49% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.31% | 93.03% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.91% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.58% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11338520 |
| LOTUS | LTS0014472 |
| wikiData | Q103818058 |