Lycogarubin B
| Internal ID | e2dddafd-e3fc-4097-984a-9d6f7a93f262 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Hydroxyindoles |
| IUPAC Name | dimethyl 3-(5-hydroxy-1H-indol-3-yl)-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H19N3O5/c1-31-23(29)21-19(15-10-25-17-6-4-3-5-13(15)17)20(22(27-21)24(30)32-2)16-11-26-18-8-7-12(28)9-14(16)18/h3-11,25-28H,1-2H3 |
| InChI Key | SZBJDRXMLSSPCV-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C24H19N3O5 |
| Molecular Weight | 429.40 g/mol |
| Exact Mass | 429.13247072 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.59 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| CHEMBL439675 |
| BDBM50378455 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9889 | 98.89% |
| Caco-2 | - | 0.6685 | 66.85% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8672 | 86.72% |
| OATP2B1 inhibitior | - | 0.7176 | 71.76% |
| OATP1B1 inhibitior | + | 0.8456 | 84.56% |
| OATP1B3 inhibitior | + | 0.8920 | 89.20% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8039 | 80.39% |
| P-glycoprotein inhibitior | + | 0.7229 | 72.29% |
| P-glycoprotein substrate | - | 0.6853 | 68.53% |
| CYP3A4 substrate | + | 0.6555 | 65.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8090 | 80.90% |
| CYP3A4 inhibition | - | 0.7591 | 75.91% |
| CYP2C9 inhibition | + | 0.7287 | 72.87% |
| CYP2C19 inhibition | - | 0.6827 | 68.27% |
| CYP2D6 inhibition | - | 0.8092 | 80.92% |
| CYP1A2 inhibition | + | 0.6576 | 65.76% |
| CYP2C8 inhibition | + | 0.7801 | 78.01% |
| CYP inhibitory promiscuity | + | 0.6385 | 63.85% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9243 | 92.43% |
| Carcinogenicity (trinary) | Non-required | 0.4789 | 47.89% |
| Eye corrosion | - | 0.9959 | 99.59% |
| Eye irritation | - | 0.7591 | 75.91% |
| Skin irritation | - | 0.8821 | 88.21% |
| Skin corrosion | - | 0.9575 | 95.75% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5940 | 59.40% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.9554 | 95.54% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6221 | 62.21% |
| Acute Oral Toxicity (c) | III | 0.5705 | 57.05% |
| Estrogen receptor binding | + | 0.8447 | 84.47% |
| Androgen receptor binding | + | 0.8428 | 84.28% |
| Thyroid receptor binding | + | 0.6297 | 62.97% |
| Glucocorticoid receptor binding | + | 0.7549 | 75.49% |
| Aromatase binding | + | 0.6320 | 63.20% |
| PPAR gamma | + | 0.8094 | 80.94% |
| Honey bee toxicity | - | 0.8915 | 89.15% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.8992 | 89.92% |
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 | 98.99% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 96.82% | 98.75% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 96.34% | 92.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.83% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.22% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.08% | 85.14% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 93.33% | 93.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.32% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.61% | 89.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.91% | 91.71% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 85.59% | 81.14% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 84.86% | 98.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.63% | 94.45% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.51% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.49% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.19% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.09% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.68% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.88% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.80% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.05% | 96.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.17% | 94.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11441783 |
| LOTUS | LTS0036014 |
| wikiData | Q77508766 |