Paecilodepsipeptide C
| Internal ID | 9cedc04b-7bab-42ec-a4cf-955d6926b0ba |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | methyl (2R)-2-[[(2R)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-2-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]-3-[4-(3-methylbut-2-enoxy)phenyl]propanoate |
| SMILES (Canonical) | CC(C(=O)NC(CC1=CC=C(C=C1)OCC=C(C)C)C(=O)OC)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)CNC(=O)C(C)NC(=O)C(CC3=CC=CC=C3)O |
| SMILES (Isomeric) | C[C@H](C(=O)N[C@H](CC1=CC=C(C=C1)OCC=C(C)C)C(=O)OC)NC(=O)[C@@H](CC2=CC=C(C=C2)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC3=CC=CC=C3)O |
| InChI | InChI=1S/C41H51N5O10/c1-25(2)19-20-56-32-17-13-30(14-18-32)22-34(41(54)55-5)46-38(51)27(4)43-39(52)33(21-29-11-15-31(47)16-12-29)45-36(49)24-42-37(50)26(3)44-40(53)35(48)23-28-9-7-6-8-10-28/h6-19,26-27,33-35,47-48H,20-24H2,1-5H3,(H,42,50)(H,43,52)(H,44,53)(H,45,49)(H,46,51)/t26-,27+,33+,34+,35-/m0/s1 |
| InChI Key | BRNVVRZOPMOJBI-ZIOXGVOXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C41H51N5O10 |
| Molecular Weight | 773.90 g/mol |
| Exact Mass | 773.36359284 g/mol |
| Topological Polar Surface Area (TPSA) | 222.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 1.39 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 20 |
| methyl (2R)-2-[[(2R)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-2-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]-3-[4-(3-methylbut-2-enoxy)phenyl]propanoate |
| (2R)-2-((2-(((2S)-2-(((2S)-1,2-dihydroxy-3-phenylpropylidene)amino)-1-hydroxypropylidene)amino)-1-hydroxyethylidene)amino)-3-(4-hydroxyphenyl)-N-((1R)-1-(((2R)-1-methoxy-3-(4-((3-methylbut-2-en-1-yl)oxy)phenyl)-1-oxopropan-2-yl)-C-hydroxycarbonimidoyl)ethyl)propanimidate |
| (2R)-2-[(2-{[(2S)-2-{[(2S)-1,2-dihydroxy-3-phenylpropylidene]amino}-1-hydroxypropylidene]amino}-1-hydroxyethylidene)amino]-3-(4-hydroxyphenyl)-N-[(1R)-1-{[(2R)-1-methoxy-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-1-oxopropan-2-yl]-C-hydroxycarbonimidoyl}ethyl]propanimidate |
| methyl (2R)-2-(((2R)-2-(((2R)-3-(4-hydroxyphenyl)-2-((2-(((2S)-2-(((2S)-2-hydroxy-3-phenylpropanoyl)amino)propanoyl)amino)acetyl)amino)propanoyl)amino)propanoyl)amino)-3-(4-(3-methylbut-2-enoxy)phenyl)propanoate |
| RefChem:169514 |
| 931423-31-3 |
| CHEMBL224443 |
| CHEBI:210566 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9035 | 90.35% |
| Caco-2 | - | 0.8774 | 87.74% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7654 | 76.54% |
| OATP2B1 inhibitior | - | 0.5629 | 56.29% |
| OATP1B1 inhibitior | + | 0.8576 | 85.76% |
| OATP1B3 inhibitior | + | 0.9330 | 93.30% |
| MATE1 inhibitior | - | 0.9054 | 90.54% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9477 | 94.77% |
| P-glycoprotein inhibitior | + | 0.7727 | 77.27% |
| P-glycoprotein substrate | + | 0.7020 | 70.20% |
| CYP3A4 substrate | + | 0.6830 | 68.30% |
| CYP2C9 substrate | - | 0.5939 | 59.39% |
| CYP2D6 substrate | - | 0.7851 | 78.51% |
| CYP3A4 inhibition | - | 0.7882 | 78.82% |
| CYP2C9 inhibition | - | 0.7162 | 71.62% |
| CYP2C19 inhibition | - | 0.8406 | 84.06% |
| CYP2D6 inhibition | - | 0.7386 | 73.86% |
| CYP1A2 inhibition | - | 0.9107 | 91.07% |
| CYP2C8 inhibition | + | 0.7058 | 70.58% |
| CYP inhibitory promiscuity | - | 0.8727 | 87.27% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6636 | 66.36% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9143 | 91.43% |
| Skin irritation | - | 0.7802 | 78.02% |
| Skin corrosion | - | 0.9402 | 94.02% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7115 | 71.15% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5664 | 56.64% |
| skin sensitisation | - | 0.8547 | 85.47% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6415 | 64.15% |
| Acute Oral Toxicity (c) | III | 0.7038 | 70.38% |
| Estrogen receptor binding | + | 0.8294 | 82.94% |
| Androgen receptor binding | + | 0.8438 | 84.38% |
| Thyroid receptor binding | + | 0.5980 | 59.80% |
| Glucocorticoid receptor binding | + | 0.6741 | 67.41% |
| Aromatase binding | + | 0.5790 | 57.90% |
| PPAR gamma | + | 0.7694 | 76.94% |
| Honey bee toxicity | - | 0.7608 | 76.08% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9343 | 93.43% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.88% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.85% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.13% | 91.11% |
| CHEMBL236 | P41143 | Delta opioid receptor | 97.44% | 99.35% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.09% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 96.41% | 95.50% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 94.93% | 89.33% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 94.76% | 96.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.60% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 94.29% | 90.20% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 93.97% | 100.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.04% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.85% | 96.09% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 91.19% | 92.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.58% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.43% | 95.89% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.21% | 94.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.34% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.91% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.15% | 97.21% |
| CHEMBL3891 | P07384 | Calpain 1 | 86.83% | 93.04% |
| CHEMBL3837 | P07711 | Cathepsin L | 85.58% | 96.61% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.87% | 96.00% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 84.47% | 94.97% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.39% | 91.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.22% | 97.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.78% | 93.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 83.40% | 97.23% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.31% | 89.63% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.59% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16216415 |
| LOTUS | LTS0185109 |
| wikiData | Q77520040 |