Lyngbyabellin I
| Internal ID | a7906634-0866-4635-9e9b-d9193d7622a3 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [(2S,3S)-7,7-dichloro-1-[(1S)-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl] 2-[(1R)-2-[(3R,4S)-3-acetyloxy-4-(butanoylamino)-6-methylheptanoyl]oxy-1-hydroxyethyl]-1,3-thiazole-4-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H55Cl2N3O12S2/c1-10-12-30(46)41-24(15-20(2)3)29(53-23(7)44)16-31(47)52-17-27(45)33-42-26(19-56-33)37(50)54-28(13-11-14-38(8,39)40)22(6)35(48)55-32(21(4)5)34-43-25(18-57-34)36(49)51-9/h18-22,24,27-29,32,45H,10-17H2,1-9H3,(H,41,46)/t22-,24-,27+,28-,29+,32-/m0/s1 |
| InChI Key | YUYKAWWLMZGIMI-AVOCOOMJSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C38H55Cl2N3O12S2 |
| Molecular Weight | 880.90 g/mol |
| Exact Mass | 879.2604219 g/mol |
| Topological Polar Surface Area (TPSA) | 263.00 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 7.08 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 24 |
| DTXSID001334028 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9235 | 92.35% |
| Caco-2 | - | 0.8522 | 85.22% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6837 | 68.37% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.8275 | 82.75% |
| OATP1B3 inhibitior | + | 0.9297 | 92.97% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9699 | 96.99% |
| P-glycoprotein inhibitior | + | 0.7701 | 77.01% |
| P-glycoprotein substrate | + | 0.8207 | 82.07% |
| CYP3A4 substrate | + | 0.7240 | 72.40% |
| CYP2C9 substrate | + | 0.8067 | 80.67% |
| CYP2D6 substrate | - | 0.8527 | 85.27% |
| CYP3A4 inhibition | + | 0.5543 | 55.43% |
| CYP2C9 inhibition | - | 0.6968 | 69.68% |
| CYP2C19 inhibition | - | 0.5810 | 58.10% |
| CYP2D6 inhibition | - | 0.8793 | 87.93% |
| CYP1A2 inhibition | - | 0.6725 | 67.25% |
| CYP2C8 inhibition | + | 0.7425 | 74.25% |
| CYP inhibitory promiscuity | - | 0.7376 | 73.76% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6638 | 66.38% |
| Carcinogenicity (trinary) | Non-required | 0.5824 | 58.24% |
| Eye corrosion | - | 0.9835 | 98.35% |
| Eye irritation | - | 0.9095 | 90.95% |
| Skin irritation | - | 0.7854 | 78.54% |
| Skin corrosion | - | 0.9221 | 92.21% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4217 | 42.17% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5218 | 52.18% |
| skin sensitisation | - | 0.8381 | 83.81% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5999 | 59.99% |
| Acute Oral Toxicity (c) | III | 0.6163 | 61.63% |
| Estrogen receptor binding | + | 0.8426 | 84.26% |
| Androgen receptor binding | + | 0.6506 | 65.06% |
| Thyroid receptor binding | + | 0.5803 | 58.03% |
| Glucocorticoid receptor binding | + | 0.7276 | 72.76% |
| Aromatase binding | + | 0.6812 | 68.12% |
| PPAR gamma | + | 0.7683 | 76.83% |
| Honey bee toxicity | - | 0.7517 | 75.17% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9423 | 94.23% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.60% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.86% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.18% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.24% | 99.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 94.14% | 96.90% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.64% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.34% | 97.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.04% | 96.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.39% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.39% | 94.73% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 92.18% | 92.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.83% | 91.11% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.98% | 100.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.21% | 85.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.33% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.92% | 97.21% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.22% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.10% | 83.82% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.06% | 93.31% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.07% | 99.23% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.27% | 98.05% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.47% | 100.00% |
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 | 83.45% | 93.85% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.06% | 89.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.65% | 90.71% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 81.41% | 97.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.24% | 100.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.11% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.02% | 91.19% |
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 | 11556973 |
| LOTUS | LTS0183387 |
| wikiData | Q77497437 |