MC-(H2)YA
| Internal ID | a7d78990-3b9b-4faa-a7f1-e928360a7cf2 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (5R,8S,11R,12S,15S,18S,19S,22R)-8-[[(4R)-4-hydroxycyclohexa-1,5-dien-1-yl]methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylidene-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(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC2=CCC(C=C2)O)C(=O)O)C)C)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)O)C)C)CC2=CC[C@H](C=C2)O)C(=O)O)C)C)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C |
| InChI | InChI=1S/C49H67N7O13/c1-26(23-27(2)39(69-9)25-33-13-11-10-12-14-33)15-20-36-28(3)42(59)53-37(48(65)66)21-22-40(58)56(8)32(7)46(63)51-31(6)45(62)54-38(24-34-16-18-35(57)19-17-34)47(64)55-41(49(67)68)29(4)43(60)50-30(5)44(61)52-36/h10-18,20,23,27-31,35-39,41,57H,7,19,21-22,24-25H2,1-6,8-9H3,(H,50,60)(H,51,63)(H,52,61)(H,53,59)(H,54,62)(H,55,64)(H,65,66)(H,67,68)/b20-15+,26-23+/t27-,28-,29-,30-,31+,35-,36-,37+,38-,39-,41+/m0/s1 |
| InChI Key | YEHMHZLOSXGLLR-NMBLAQOHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C49H67N7O13 |
| Molecular Weight | 962.10 g/mol |
| Exact Mass | 961.47968522 g/mol |
| Topological Polar Surface Area (TPSA) | 299.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 1.18 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 11 |
| (5R,8S,11R,12S,15S,18S,19S,22R)-8-[[(4R)-4-hydroxycyclohexa-1,5-dien-1-yl]methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid |
| (5R,8S,11R,12S,15S,18S,19S,22R)-3,6,9,13,16,20-Hexahydroxy-8-(((4R)-4-hydroxycyclohexa-1,5-dien-1-yl)methyl)-18-((3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,15,19-pentamethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylate |
| (5R,8S,11R,12S,15S,18S,19S,22R)-3,6,9,13,16,20-Hexahydroxy-8-{[(4R)-4-hydroxycyclohexa-1,5-dien-1-yl]methyl}-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,15,19-pentamethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylate |
| (5R,8S,11R,12S,15S,18S,19S,22R)-8-(((4R)-4-hydroxycyclohexa-1,5-dien-1-yl)methyl)-18-((1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,5,12,15,19-pentamethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid |
| RefChem:156043 |
| (5R,8S,11R,12S,15S,18S,19S,22R)-8-(((R)-4-hydroxycyclohexa-1,5-dien-1-yl)methyl)-18-((1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,15,19-pentamethyl-2-methylene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid |
| CHEBI:222401 |
| NS00114677 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6417 | 64.17% |
| Caco-2 | - | 0.8661 | 86.61% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7469 | 74.69% |
| OATP2B1 inhibitior | - | 0.5775 | 57.75% |
| OATP1B1 inhibitior | + | 0.8279 | 82.79% |
| OATP1B3 inhibitior | + | 0.9053 | 90.53% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9390 | 93.90% |
| BSEP inhibitior | + | 0.8749 | 87.49% |
| P-glycoprotein inhibitior | + | 0.7455 | 74.55% |
| P-glycoprotein substrate | + | 0.8482 | 84.82% |
| CYP3A4 substrate | + | 0.7418 | 74.18% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8688 | 86.88% |
| CYP3A4 inhibition | + | 0.7159 | 71.59% |
| CYP2C9 inhibition | - | 0.7195 | 71.95% |
| CYP2C19 inhibition | - | 0.7520 | 75.20% |
| CYP2D6 inhibition | - | 0.8820 | 88.20% |
| CYP1A2 inhibition | - | 0.8031 | 80.31% |
| CYP2C8 inhibition | + | 0.7602 | 76.02% |
| CYP inhibitory promiscuity | - | 0.6944 | 69.44% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5999 | 59.99% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9023 | 90.23% |
| Skin irritation | - | 0.7728 | 77.28% |
| Skin corrosion | - | 0.9305 | 93.05% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6820 | 68.20% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5514 | 55.14% |
| skin sensitisation | - | 0.8694 | 86.94% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7516 | 75.16% |
| Acute Oral Toxicity (c) | III | 0.5919 | 59.19% |
| Estrogen receptor binding | + | 0.7892 | 78.92% |
| Androgen receptor binding | + | 0.7607 | 76.07% |
| Thyroid receptor binding | + | 0.6138 | 61.38% |
| Glucocorticoid receptor binding | + | 0.6609 | 66.09% |
| Aromatase binding | + | 0.5942 | 59.42% |
| PPAR gamma | + | 0.7758 | 77.58% |
| Honey bee toxicity | - | 0.6854 | 68.54% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9262 | 92.62% |
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 | 99.85% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.84% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.41% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 96.95% | 93.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.49% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.93% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.06% | 86.33% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 93.04% | 91.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.27% | 85.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.05% | 90.08% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.39% | 97.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.77% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.76% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.37% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.94% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.99% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.56% | 99.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.36% | 91.07% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.15% | 97.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.09% | 90.20% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.51% | 92.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.75% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.49% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684961 |
| LOTUS | LTS0048238 |
| wikiData | Q105311468 |