Lecanindole C
| Internal ID | ff08edbb-aacf-40cf-b18b-fc2d2aa89209 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-1,16,16,20-tetramethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4(9),5,7,18-pentaen-17-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H39NO7/c1-28(2)21-9-6-15-12-18-17-8-7-16(37-27-24(35)23(34)25(36-5)20(14-32)38-27)13-19(17)31-26(18)30(15,4)29(21,3)11-10-22(28)33/h7-8,10-11,13,15,20-21,23-25,27,31-32,34-35H,6,9,12,14H2,1-5H3/t15?,20-,21?,23-,24-,25-,27-,29?,30?/m1/s1 |
| InChI Key | QGZCRYRTSBNQGS-MICOQSDTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H39NO7 |
| Molecular Weight | 525.60 g/mol |
| Exact Mass | 525.27265258 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.01 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8858 | 88.58% |
| Caco-2 | - | 0.8063 | 80.63% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6400 | 64.00% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.8570 | 85.70% |
| OATP1B3 inhibitior | + | 0.9197 | 91.97% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6771 | 67.71% |
| P-glycoprotein inhibitior | + | 0.7145 | 71.45% |
| P-glycoprotein substrate | + | 0.5092 | 50.92% |
| CYP3A4 substrate | + | 0.7085 | 70.85% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8630 | 86.30% |
| CYP3A4 inhibition | - | 0.7049 | 70.49% |
| CYP2C9 inhibition | - | 0.8313 | 83.13% |
| CYP2C19 inhibition | - | 0.7878 | 78.78% |
| CYP2D6 inhibition | - | 0.8878 | 88.78% |
| CYP1A2 inhibition | + | 0.5722 | 57.22% |
| CYP2C8 inhibition | + | 0.5625 | 56.25% |
| CYP inhibitory promiscuity | - | 0.5761 | 57.61% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5147 | 51.47% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9330 | 93.30% |
| Skin irritation | - | 0.7879 | 78.79% |
| Skin corrosion | - | 0.9405 | 94.05% |
| Ames mutagenesis | - | 0.6470 | 64.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3608 | 36.08% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8488 | 84.88% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7591 | 75.91% |
| Acute Oral Toxicity (c) | III | 0.6168 | 61.68% |
| Estrogen receptor binding | + | 0.7368 | 73.68% |
| Androgen receptor binding | + | 0.7092 | 70.92% |
| Thyroid receptor binding | + | 0.5795 | 57.95% |
| Glucocorticoid receptor binding | + | 0.7519 | 75.19% |
| Aromatase binding | + | 0.6962 | 69.62% |
| PPAR gamma | + | 0.5171 | 51.71% |
| Honey bee toxicity | - | 0.7239 | 72.39% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9092 | 90.92% |
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 | 99.74% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.90% | 94.45% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 98.72% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.42% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.20% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.71% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.67% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.83% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.68% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.13% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.25% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.06% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.06% | 90.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 89.87% | 91.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.36% | 92.62% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.56% | 96.21% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.18% | 97.28% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.83% | 92.94% |
| CHEMBL2000 | P03952 | Plasma kallikrein | 82.65% | 93.92% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.64% | 86.92% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.42% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.91% | 95.71% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.86% | 95.83% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.84% | 99.17% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 80.21% | 90.95% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.04% | 98.59% |
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 | 139585479 |
| LOTUS | LTS0041066 |
| wikiData | Q77423350 |