Callyaerin C
| Internal ID | 601c65de-21d1-40cf-9973-f89cb3ac9702 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(3S,9S,12S,15S,17R,21S,23R,27S,29E,33S,36S)-27-(cyclopentylmethyl)-17,23-dihydroxy-9,12-bis(2-methylpropyl)-2,8,11,14,20,26,32,35-octaoxo-33-propan-2-yl-1,7,10,13,19,25,28,31,34-nonazapentacyclo[34.3.0.03,7.015,19.021,25]nonatriacont-29-ene-30-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C70H105N13O16/c1-38(2)27-46(60(89)73-48(59(88)72-35-57(86)87)30-42-17-10-9-11-18-42)74-62(91)52-21-14-24-79(52)68(97)51-34-71-49(31-43-19-12-13-20-43)66(95)83-37-45(85)33-56(83)70(99)82-36-44(84)32-55(82)64(93)75-47(28-39(3)4)61(90)76-50(29-40(5)6)67(96)81-26-16-23-54(81)69(98)80-25-15-22-53(80)63(92)78-58(41(7)8)65(94)77-51/h9-11,17-18,34,38-41,43-50,52-56,58,71,84-85H,12-16,19-33,35-37H2,1-8H3,(H,72,88)(H,73,89)(H,74,91)(H,75,93)(H,76,90)(H,77,94)(H,78,92)(H,86,87)/b51-34+/t44-,45-,46+,47+,48+,49+,50+,52+,53+,54+,55+,56+,58+/m1/s1 |
| InChI Key | PVLFBMKPXJLVIR-IGALXPQQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C70H105N13O16 |
| Molecular Weight | 1384.70 g/mol |
| Exact Mass | 1383.78022431 g/mol |
| Topological Polar Surface Area (TPSA) | 395.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 0.05 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 19 |
| RefChem:122995 |
| 2-(((2S)-2-(((2S)-2-(((2S)-1-((3S,9S,12S,15S,17R,21S,23R,27S,29E,33S,36S)-27-(cyclopentylmethyl)-17,23-dihydroxy-9,12-bis(2-methylpropyl)-2,8,11,14,20,26,32,35-octaoxo-33-propan-2-yl-1,7,10,13,19,25,28,31,34-nonazapentacyclo(34.3.0.03,7.015,19.021,25)nonatriacont-29-ene-30-carbonyl)pyrrolidine-2-carbonyl)amino)-4-methylpentanoyl)amino)-3-phenylpropanoyl)amino)acetic acid |
| 2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(3S,9S,12S,15S,17R,21S,23R,27S,29E,33S,36S)-27-(cyclopentylmethyl)-17,23-dihydroxy-9,12-bis(2-methylpropyl)-2,8,11,14,20,26,32,35-octaoxo-33-propan-2-yl-1,7,10,13,19,25,28,31,34-nonazapentacyclo[34.3.0.03,7.015,19.021,25]nonatriacont-29-ene-30-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid |
| CHEMBL1253750 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7934 | 79.34% |
| Caco-2 | - | 0.8615 | 86.15% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7886 | 78.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8222 | 82.22% |
| OATP1B3 inhibitior | + | 0.9258 | 92.58% |
| MATE1 inhibitior | - | 0.9246 | 92.46% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9621 | 96.21% |
| P-glycoprotein inhibitior | + | 0.7420 | 74.20% |
| P-glycoprotein substrate | + | 0.8785 | 87.85% |
| CYP3A4 substrate | + | 0.7531 | 75.31% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8422 | 84.22% |
| CYP3A4 inhibition | - | 0.9010 | 90.10% |
| CYP2C9 inhibition | - | 0.8474 | 84.74% |
| CYP2C19 inhibition | - | 0.7902 | 79.02% |
| CYP2D6 inhibition | - | 0.9459 | 94.59% |
| CYP1A2 inhibition | - | 0.9042 | 90.42% |
| CYP2C8 inhibition | + | 0.7861 | 78.61% |
| CYP inhibitory promiscuity | - | 0.9320 | 93.20% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5871 | 58.71% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.8960 | 89.60% |
| Skin irritation | - | 0.7748 | 77.48% |
| Skin corrosion | - | 0.9252 | 92.52% |
| Ames mutagenesis | - | 0.7464 | 74.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6885 | 68.85% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8783 | 87.83% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7622 | 76.22% |
| Acute Oral Toxicity (c) | III | 0.6029 | 60.29% |
| Estrogen receptor binding | + | 0.6252 | 62.52% |
| Androgen receptor binding | + | 0.7612 | 76.12% |
| Thyroid receptor binding | + | 0.6640 | 66.40% |
| Glucocorticoid receptor binding | + | 0.7767 | 77.67% |
| Aromatase binding | + | 0.7460 | 74.60% |
| PPAR gamma | + | 0.7928 | 79.28% |
| Honey bee toxicity | - | 0.6777 | 67.77% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9021 | 90.21% |
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 | 99.99% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.84% | 90.17% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.77% | 96.61% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.36% | 89.63% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.33% | 97.64% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.83% | 98.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.76% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 98.46% | 97.14% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 96.32% | 92.97% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.27% | 93.56% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 96.02% | 96.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.97% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.79% | 97.09% |
| CHEMBL4801 | P29466 | Caspase-1 | 95.77% | 96.85% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 95.70% | 98.10% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.04% | 90.08% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 94.69% | 82.38% |
| CHEMBL1801 | P00747 | Plasminogen | 94.37% | 92.44% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 94.36% | 100.00% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 94.21% | 98.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.14% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.54% | 91.11% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 93.30% | 88.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 92.92% | 93.03% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 92.24% | 91.81% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 92.14% | 96.67% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 92.10% | 96.67% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.69% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.45% | 91.19% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 91.43% | 95.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 90.99% | 94.66% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.78% | 100.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 90.65% | 94.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.42% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.83% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.77% | 90.71% |
| CHEMBL238 | Q01959 | Dopamine transporter | 87.86% | 95.88% |
| CHEMBL228 | P31645 | Serotonin transporter | 87.75% | 95.51% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 87.58% | 96.11% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.75% | 94.08% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.23% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.10% | 95.89% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 85.69% | 98.77% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.41% | 96.90% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.49% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.42% | 85.14% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 84.22% | 97.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.76% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.75% | 99.23% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 82.74% | 88.42% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.46% | 85.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.44% | 100.00% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 82.33% | 99.23% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.21% | 90.20% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 82.19% | 97.79% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.08% | 85.11% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 81.84% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.03% | 97.50% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 80.40% | 95.00% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 52944832 |
| LOTUS | LTS0207811 |
| wikiData | Q105215493 |