Metachelin A
| Internal ID | c60d3e6f-f5b0-40c4-b4c5-bb727581a283 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | (2S)-1-[(E)-5-[hydroxy-[3-[(2S,5S)-5-[3-[hydroxy-[(E)-3-methyl-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-3-methyl-5-oxopent-3-enoxy]-5-[hydroxy-[(E)-3-methyl-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enoyl]amino]-N,N-dimethyl-1-oxopentan-2-amine oxide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C47H78N6O23/c1-26(12-18-72-45(67)31(53(4,5)71)11-8-17-52(70)36(58)23-28(3)14-20-74-47-42(64)40(62)38(60)33(25-55)76-47)21-34(56)50(68)15-6-9-29-43(65)49-30(44(66)48-29)10-7-16-51(69)35(57)22-27(2)13-19-73-46-41(63)39(61)37(59)32(24-54)75-46/h21-23,29-33,37-42,46-47,54-55,59-64,68-70H,6-20,24-25H2,1-5H3,(H,48,66)(H,49,65)/b26-21+,27-22+,28-23+/t29-,30-,31-,32+,33+,37+,38+,39-,40-,41-,42-,46+,47+/m0/s1 |
| InChI Key | SVXOUISIUFHSDS-VPWXGSKNSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C47H78N6O23 |
| Molecular Weight | 1095.10 g/mol |
| Exact Mass | 1094.51183276 g/mol |
| Topological Polar Surface Area (TPSA) | 423.00 Ų |
| XlogP | -3.20 |
| Atomic LogP (AlogP) | -3.91 |
| H-Bond Acceptor | 23 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 30 |
| CHEMBL4633052 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9419 | 94.19% |
| Caco-2 | - | 0.8572 | 85.72% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.4302 | 43.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8401 | 84.01% |
| OATP1B3 inhibitior | + | 0.9282 | 92.82% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8159 | 81.59% |
| P-glycoprotein inhibitior | + | 0.7430 | 74.30% |
| P-glycoprotein substrate | + | 0.6159 | 61.59% |
| CYP3A4 substrate | + | 0.6857 | 68.57% |
| CYP2C9 substrate | - | 0.6036 | 60.36% |
| CYP2D6 substrate | - | 0.8737 | 87.37% |
| CYP3A4 inhibition | - | 0.7983 | 79.83% |
| CYP2C9 inhibition | - | 0.7414 | 74.14% |
| CYP2C19 inhibition | - | 0.7299 | 72.99% |
| CYP2D6 inhibition | - | 0.8812 | 88.12% |
| CYP1A2 inhibition | - | 0.7968 | 79.68% |
| CYP2C8 inhibition | + | 0.4921 | 49.21% |
| CYP inhibitory promiscuity | - | 0.9879 | 98.79% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.4492 | 44.92% |
| Eye corrosion | - | 0.9784 | 97.84% |
| Eye irritation | - | 0.8986 | 89.86% |
| Skin irritation | - | 0.7568 | 75.68% |
| Skin corrosion | - | 0.9160 | 91.60% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6833 | 68.33% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5978 | 59.78% |
| skin sensitisation | - | 0.8263 | 82.63% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.5871 | 58.71% |
| Acute Oral Toxicity (c) | III | 0.5975 | 59.75% |
| Estrogen receptor binding | + | 0.7651 | 76.51% |
| Androgen receptor binding | + | 0.7321 | 73.21% |
| Thyroid receptor binding | + | 0.5949 | 59.49% |
| Glucocorticoid receptor binding | + | 0.6767 | 67.67% |
| Aromatase binding | + | 0.6688 | 66.88% |
| PPAR gamma | + | 0.7984 | 79.84% |
| Honey bee toxicity | - | 0.7736 | 77.36% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.4526 | 45.26% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.78% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.33% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.77% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.61% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.37% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.35% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.98% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.16% | 90.08% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 87.85% | 92.32% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.43% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.48% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.49% | 96.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.90% | 95.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.63% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.47% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.40% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.64% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.11% | 91.24% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.93% | 96.47% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.62% | 96.90% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.33% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139586413 |
| LOTUS | LTS0116055 |
| wikiData | Q77505982 |