[Mser7]MC-RR
| Internal ID | ee559524-34a9-4578-a9e0-ebfd6543c1f8 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (2S,5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid |
| SMILES (Canonical) | CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(N(C(=O)CCC(NC1=O)C(=O)O)C)CO)C)CCCN=C(N)N)C(=O)O)C)CCCN=C(N)N)C=CC(=CC(C)C(CC2=CC=CC=C2)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@@H](N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)CO)C)CCCN=C(N)N)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C |
| InChI | InChI=1S/C49H77N13O13/c1-26(23-27(2)37(75-7)24-31-13-9-8-10-14-31)17-18-32-28(3)40(65)60-35(46(71)72)19-20-38(64)62(6)36(25-63)45(70)56-30(5)42(67)59-34(16-12-22-55-49(52)53)44(69)61-39(47(73)74)29(4)41(66)58-33(43(68)57-32)15-11-21-54-48(50)51/h8-10,13-14,17-18,23,27-30,32-37,39,63H,11-12,15-16,19-22,24-25H2,1-7H3,(H,56,70)(H,57,68)(H,58,66)(H,59,67)(H,60,65)(H,61,69)(H,71,72)(H,73,74)(H4,50,51,54)(H4,52,53,55)/b18-17+,26-23+/t27-,28-,29-,30+,32-,33-,34-,35+,36-,37-,39+/m0/s1 |
| InChI Key | KHCVWMNMBLYWTO-UCXDALDESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C49H77N13O13 |
| Molecular Weight | 1056.20 g/mol |
| Exact Mass | 1055.57637956 g/mol |
| Topological Polar Surface Area (TPSA) | 428.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | -2.53 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 18 |
| (Mser7)MC-RR |
| (2S,5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid |
| (2S,5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis(3-(diaminomethylideneamino)propyl)-2-(hydroxymethyl)-18-((1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,5,12,19-tetramethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid |
| (2S,5R,8S,11R,12S,15S,18S,19S,22R)-8,15-Bis(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-2-(hydroxymethyl)-18-((3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylate |
| (2S,5R,8S,11R,12S,15S,18S,19S,22R)-8,15-Bis(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-2-(hydroxymethyl)-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylate |
| RefChem:70156 |
| (2S,5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis(3-guanidinopropyl)-2-(hydroxymethyl)-18-((1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid |
| CHEBI:214301 |
| NS00114608 |
![2D Structure of [Mser7]MC-RR](https://plantaedb.com/storage/docs/compounds/2023/11/mser7mc-rr.jpg "2D Structure of [Mser7]MC-RR")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5565 | 55.65% |
| Caco-2 | - | 0.8652 | 86.52% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6478 | 64.78% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.8247 | 82.47% |
| OATP1B3 inhibitior | + | 0.9272 | 92.72% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8689 | 86.89% |
| P-glycoprotein inhibitior | + | 0.7458 | 74.58% |
| P-glycoprotein substrate | + | 0.8562 | 85.62% |
| CYP3A4 substrate | + | 0.7301 | 73.01% |
| CYP2C9 substrate | - | 0.8112 | 81.12% |
| CYP2D6 substrate | - | 0.8598 | 85.98% |
| CYP3A4 inhibition | - | 0.9156 | 91.56% |
| CYP2C9 inhibition | - | 0.7814 | 78.14% |
| CYP2C19 inhibition | - | 0.7898 | 78.98% |
| CYP2D6 inhibition | - | 0.8959 | 89.59% |
| CYP1A2 inhibition | - | 0.7577 | 75.77% |
| CYP2C8 inhibition | + | 0.7348 | 73.48% |
| CYP inhibitory promiscuity | - | 0.9758 | 97.58% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5882 | 58.82% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | - | 0.8992 | 89.92% |
| Skin irritation | - | 0.7587 | 75.87% |
| Skin corrosion | - | 0.9252 | 92.52% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6713 | 67.13% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6052 | 60.52% |
| skin sensitisation | - | 0.8358 | 83.58% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7204 | 72.04% |
| Acute Oral Toxicity (c) | III | 0.3974 | 39.74% |
| Estrogen receptor binding | + | 0.7248 | 72.48% |
| Androgen receptor binding | + | 0.7066 | 70.66% |
| Thyroid receptor binding | + | 0.6533 | 65.33% |
| Glucocorticoid receptor binding | + | 0.6778 | 67.78% |
| Aromatase binding | + | 0.6914 | 69.14% |
| PPAR gamma | + | 0.7822 | 78.22% |
| Honey bee toxicity | - | 0.7250 | 72.50% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.5716 | 57.16% |
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 | 99.97% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.58% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.51% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 98.40% | 93.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.35% | 95.56% |
| CHEMBL3837 | P07711 | Cathepsin L | 95.02% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.69% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.91% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.81% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.41% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.96% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.02% | 97.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.03% | 97.64% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.13% | 95.89% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.80% | 91.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.72% | 90.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.59% | 90.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.49% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.34% | 95.93% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 82.40% | 99.52% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.37% | 94.75% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.76% | 93.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.54% | 96.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.16% | 89.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683859 |
| LOTUS | LTS0035328 |
| wikiData | Q105141093 |