MC-WAba
| Internal ID | 05386168-2d53-4c00-8cf0-6b50b9c143ee |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (5R,11R,12S,15S,18S,19S,22R)-15-ethyl-8-(1H-indol-3-ylmethyl)-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-11,22-dicarboxylic acid |
| SMILES (Canonical) | CCC1C(=O)NC(C(C(=O)NC(CCC(=O)N(C(=C)C(=O)NC(C(=O)NC(C(=O)NC(C(C(=O)N1)C)C(=O)O)CC2=CNC3=CC=CC=C32)C)C)C(=O)O)C)C=CC(=CC(C)C(CC4=CC=CC=C4)OC)C |
| SMILES (Isomeric) | CC[C@H]1C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N(C(=C)C(=O)N[C@@H](C(=O)NC(C(=O)N[C@H]([C@@H](C(=O)N1)C)C(=O)O)CC2=CNC3=CC=CC=C32)C)C)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC4=CC=CC=C4)OC)/C |
| InChI | InChI=1S/C52H68N8O12/c1-10-37-49(66)56-38(21-20-28(2)24-29(3)42(72-9)25-34-16-12-11-13-17-34)30(4)45(62)57-40(51(68)69)22-23-43(61)60(8)33(7)48(65)54-32(6)47(64)58-41(26-35-27-53-39-19-15-14-18-36(35)39)50(67)59-44(52(70)71)31(5)46(63)55-37/h11-21,24,27,29-32,37-38,40-42,44,53H,7,10,22-23,25-26H2,1-6,8-9H3,(H,54,65)(H,55,63)(H,56,66)(H,57,62)(H,58,64)(H,59,67)(H,68,69)(H,70,71)/b21-20+,28-24+/t29-,30-,31-,32+,37-,38-,40+,41?,42-,44+/m0/s1 |
| InChI Key | NKNOACROYYAXRI-KQXWQTRWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C52H68N8O12 |
| Molecular Weight | 997.10 g/mol |
| Exact Mass | 996.49566963 g/mol |
| Topological Polar Surface Area (TPSA) | 295.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 2.65 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 12 |
| (5R,11R,12S,15S,18S,19S,22R)-15-ethyl-8-(1H-indol-3-ylmethyl)-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-11,22-dicarboxylic acid |
| (5R,11R,12S,15S,18S,19S,22R)-15-ethyl-8-(1H-indol-3-ylmethyl)-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-11,22-dicarboxylic acid |
| MC-WAbu |
| RefChem:156075 |
| (5R,8S,11R,12S,15S,18S,19S,22R)-15-ethyl-8-(indolin-3-ylmethyl)-18-((1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid |
| CHEBI:207461 |
| DTXSID001046904 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7960 | 79.60% |
| Caco-2 | - | 0.8654 | 86.54% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5435 | 54.35% |
| OATP2B1 inhibitior | - | 0.5775 | 57.75% |
| OATP1B1 inhibitior | + | 0.8280 | 82.80% |
| OATP1B3 inhibitior | + | 0.9062 | 90.62% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8970 | 89.70% |
| BSEP inhibitior | + | 0.9354 | 93.54% |
| P-glycoprotein inhibitior | + | 0.7486 | 74.86% |
| P-glycoprotein substrate | + | 0.8365 | 83.65% |
| CYP3A4 substrate | + | 0.7463 | 74.63% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | - | 0.8674 | 86.74% |
| CYP3A4 inhibition | + | 0.5235 | 52.35% |
| CYP2C9 inhibition | - | 0.6679 | 66.79% |
| CYP2C19 inhibition | - | 0.6601 | 66.01% |
| CYP2D6 inhibition | - | 0.8403 | 84.03% |
| CYP1A2 inhibition | - | 0.6799 | 67.99% |
| CYP2C8 inhibition | + | 0.7544 | 75.44% |
| CYP inhibitory promiscuity | + | 0.7560 | 75.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5393 | 53.93% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.9017 | 90.17% |
| Skin irritation | - | 0.7781 | 77.81% |
| Skin corrosion | - | 0.9273 | 92.73% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7172 | 71.72% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5288 | 52.88% |
| skin sensitisation | - | 0.8670 | 86.70% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.9026 | 90.26% |
| Acute Oral Toxicity (c) | III | 0.5913 | 59.13% |
| Estrogen receptor binding | + | 0.7712 | 77.12% |
| Androgen receptor binding | + | 0.7185 | 71.85% |
| Thyroid receptor binding | + | 0.6522 | 65.22% |
| Glucocorticoid receptor binding | + | 0.6736 | 67.36% |
| Aromatase binding | + | 0.6215 | 62.15% |
| PPAR gamma | + | 0.7792 | 77.92% |
| Honey bee toxicity | - | 0.6615 | 66.15% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9405 | 94.05% |
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 | 99.96% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.71% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.75% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.24% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.09% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.05% | 91.11% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 96.53% | 91.71% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.36% | 97.64% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.37% | 90.08% |
| CHEMBL4072 | P07858 | Cathepsin B | 94.15% | 93.67% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 93.79% | 88.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.93% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.07% | 94.75% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.21% | 98.59% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 89.90% | 99.52% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.01% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.81% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.62% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.55% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.27% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.74% | 92.62% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 87.24% | 92.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.12% | 99.23% |
| CHEMBL3837 | P07711 | Cathepsin L | 85.54% | 96.61% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.00% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.40% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.03% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.54% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.40% | 97.25% |
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 | 139585650 |
| LOTUS | LTS0227138 |
| wikiData | Q77484445 |