[D-MeO-Glu6]MC-FR
| Internal ID | bfdf1a6f-0372-4bc2-b1eb-a4de0555b482 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (5R,8S,11R,12S,15S,18S,19S,22R)-8-benzyl-15-[3-(diaminomethylideneamino)propyl]-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid |
| SMILES (Canonical) | CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)OC)C)C)CC2=CC=CC=C2)C(=O)O)C)CCCN=C(N)N)C=CC(=CC(C)C(CC3=CC=CC=C3)OC)C |
| SMILES (Isomeric) | C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)OC)C)C)CC2=CC=CC=C2)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C |
| InChI | InChI=1S/C53H74N10O12/c1-30(27-31(2)42(74-8)29-37-19-14-11-15-20-37)22-23-38-32(3)45(65)60-40(52(73)75-9)24-25-43(64)63(7)35(6)48(68)57-34(5)47(67)61-41(28-36-17-12-10-13-18-36)50(70)62-44(51(71)72)33(4)46(66)59-39(49(69)58-38)21-16-26-56-53(54)55/h10-15,17-20,22-23,27,31-34,38-42,44H,6,16,21,24-26,28-29H2,1-5,7-9H3,(H,57,68)(H,58,69)(H,59,66)(H,60,65)(H,61,67)(H,62,70)(H,71,72)(H4,54,55,56)/b23-22+,30-27+/t31-,32-,33-,34+,38-,39-,40+,41-,42-,44+/m0/s1 |
| InChI Key | TUXKJPGQNPVSCV-LBEBTBASSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C53H74N10O12 |
| Molecular Weight | 1043.20 g/mol |
| Exact Mass | 1042.54876783 g/mol |
| Topological Polar Surface Area (TPSA) | 332.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 0.90 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 15 |
| (D-MeO-Glu6)MC-FR |
| (5R,8S,11R,12S,15S,18S,19S,22R)-8-benzyl-15-[3-(diaminomethylideneamino)propyl]-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid |
| (5R,8S,11R,12S,15S,18S,19S,22R)-8-benzyl-15-(3-(diaminomethylideneamino)propyl)-22-methoxycarbonyl-18-((1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid |
| RefChem:69941 |
| CHEBI:214319 |
| DTXSID301334522 |
| NS00114570 |
| (5R,8S,11R,15S,18S,19S,22R)-8-Benzyl-15-{3-[(diaminomethylidene)amino]propyl}-22-(methoxycarbonyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11-carboxylic acid |
![2D Structure of [D-MeO-Glu6]MC-FR](https://plantaedb.com/storage/docs/compounds/2023/11/d-meo-glu6mc-fr.jpg "2D Structure of [D-MeO-Glu6]MC-FR")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7216 | 72.16% |
| Caco-2 | - | 0.8639 | 86.39% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6322 | 63.22% |
| OATP2B1 inhibitior | - | 0.8546 | 85.46% |
| OATP1B1 inhibitior | + | 0.8248 | 82.48% |
| OATP1B3 inhibitior | + | 0.9265 | 92.65% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9340 | 93.40% |
| P-glycoprotein inhibitior | + | 0.7488 | 74.88% |
| P-glycoprotein substrate | + | 0.8703 | 87.03% |
| CYP3A4 substrate | + | 0.7423 | 74.23% |
| CYP2C9 substrate | - | 0.6197 | 61.97% |
| CYP2D6 substrate | - | 0.8723 | 87.23% |
| CYP3A4 inhibition | - | 0.7424 | 74.24% |
| CYP2C9 inhibition | - | 0.7107 | 71.07% |
| CYP2C19 inhibition | - | 0.7018 | 70.18% |
| CYP2D6 inhibition | - | 0.8742 | 87.42% |
| CYP1A2 inhibition | - | 0.7584 | 75.84% |
| CYP2C8 inhibition | + | 0.7782 | 77.82% |
| CYP inhibitory promiscuity | - | 0.8934 | 89.34% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5920 | 59.20% |
| Eye corrosion | - | 0.9832 | 98.32% |
| Eye irritation | - | 0.9001 | 90.01% |
| Skin irritation | - | 0.7641 | 76.41% |
| Skin corrosion | - | 0.9233 | 92.33% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7386 | 73.86% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5639 | 56.39% |
| skin sensitisation | - | 0.8385 | 83.85% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6185 | 61.85% |
| Acute Oral Toxicity (c) | I | 0.6076 | 60.76% |
| Estrogen receptor binding | + | 0.7367 | 73.67% |
| Androgen receptor binding | + | 0.7534 | 75.34% |
| Thyroid receptor binding | + | 0.6681 | 66.81% |
| Glucocorticoid receptor binding | + | 0.6917 | 69.17% |
| Aromatase binding | + | 0.6484 | 64.84% |
| PPAR gamma | + | 0.7988 | 79.88% |
| Honey bee toxicity | - | 0.6795 | 67.95% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8653 | 86.53% |
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 | 99.99% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.72% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.35% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 98.43% | 93.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.52% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.00% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.87% | 95.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.60% | 97.64% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.84% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.30% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.67% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.05% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.76% | 90.71% |
| CHEMBL3837 | P07711 | Cathepsin L | 89.13% | 96.61% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 88.81% | 99.52% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.54% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.29% | 96.47% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.95% | 91.49% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.19% | 91.71% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.12% | 90.20% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.97% | 97.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.45% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.12% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.85% | 93.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.62% | 98.75% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.64% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.02% | 90.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146683862 |
| LOTUS | LTS0180151 |
| wikiData | Q105265105 |