Lituarine C
| Internal ID | c8df12ca-e566-4c92-8ca4-eafde00cd109 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | N-[(1Z,3E)-5-[(1R,2S,4R,7S,10S,13Z,15R,16R,17R,19S,20S,23R,24S)-15,16-dihydroxy-2,7,14,15,24-pentamethyl-6,9,12-trioxo-11,18,27,28,29-pentaoxapentacyclo[21.3.1.11,4.120,24.017,19]nonacos-13-en-10-yl]penta-1,3-dienyl]butanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H55NO11/c1-7-11-31(42)39-17-10-8-9-12-28-27(41)18-22(2)26(40)21-25-19-24(4)38(48-25)16-15-36(5)30(50-38)14-13-29(49-36)33-34(47-33)35(44)37(6,45)23(3)20-32(43)46-28/h8-10,17,20,22,24-25,28-30,33-35,44-45H,7,11-16,18-19,21H2,1-6H3,(H,39,42)/b9-8+,17-10-,23-20-/t22-,24-,25+,28-,29-,30+,33-,34-,35+,36-,37+,38+/m0/s1 |
| InChI Key | WQOZHNNNKFKRND-FVIBYUOPSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C38H55NO11 |
| Molecular Weight | 701.80 g/mol |
| Exact Mass | 701.37751157 g/mol |
| Topological Polar Surface Area (TPSA) | 170.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 3.91 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9727 | 97.27% |
| Caco-2 | - | 0.8639 | 86.39% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6600 | 66.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7984 | 79.84% |
| OATP1B3 inhibitior | + | 0.9238 | 92.38% |
| MATE1 inhibitior | - | 0.9446 | 94.46% |
| OCT2 inhibitior | - | 0.7822 | 78.22% |
| BSEP inhibitior | + | 0.9300 | 93.00% |
| P-glycoprotein inhibitior | + | 0.7770 | 77.70% |
| P-glycoprotein substrate | + | 0.7497 | 74.97% |
| CYP3A4 substrate | + | 0.7340 | 73.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8854 | 88.54% |
| CYP3A4 inhibition | - | 0.5638 | 56.38% |
| CYP2C9 inhibition | - | 0.7865 | 78.65% |
| CYP2C19 inhibition | - | 0.8007 | 80.07% |
| CYP2D6 inhibition | - | 0.9218 | 92.18% |
| CYP1A2 inhibition | - | 0.7946 | 79.46% |
| CYP2C8 inhibition | + | 0.6878 | 68.78% |
| CYP inhibitory promiscuity | - | 0.8404 | 84.04% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.4378 | 43.78% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.9280 | 92.80% |
| Skin irritation | - | 0.6601 | 66.01% |
| Skin corrosion | - | 0.9102 | 91.02% |
| Ames mutagenesis | - | 0.5670 | 56.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6521 | 65.21% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8287 | 82.87% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.4580 | 45.80% |
| Acute Oral Toxicity (c) | III | 0.4953 | 49.53% |
| Estrogen receptor binding | + | 0.8456 | 84.56% |
| Androgen receptor binding | + | 0.7277 | 72.77% |
| Thyroid receptor binding | + | 0.5218 | 52.18% |
| Glucocorticoid receptor binding | + | 0.7793 | 77.93% |
| Aromatase binding | + | 0.6704 | 67.04% |
| PPAR gamma | + | 0.7720 | 77.20% |
| Honey bee toxicity | - | 0.7314 | 73.14% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9621 | 96.21% |
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 | 94.90% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.14% | 99.23% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.97% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.93% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.86% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.74% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.29% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.21% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.56% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.14% | 91.19% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.41% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.25% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.97% | 97.28% |
| CHEMBL1859 | O95180 | Voltage-gated T-type calcium channel alpha-1H subunit | 84.59% | 98.57% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 84.24% | 94.66% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.29% | 94.80% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.75% | 96.90% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.45% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.28% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 81.13% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.00% | 99.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.85% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.66% | 96.95% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.04% | 97.50% |
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 | 101354609 |
| LOTUS | LTS0269500 |
| wikiData | Q105310901 |