Cepacidine A1
| Internal ID | b2cb0ad9-af9d-434c-b0cc-290d2fc95253 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 2-[25-amino-22-(2-amino-1-hydroxy-2-oxoethyl)-19-[6-amino-4-hydroxy-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentadecyl]-12-[hydroxy-(4-hydroxyphenyl)methyl]-6,15-bis(hydroxymethyl)-2,5,8,11,14,17,21,24-octaoxo-1,4,7,10,13,16,20,23-octazacycloheptacos-9-yl]acetic acid |
| SMILES (Canonical) | CCCCCCCCCC(CC(CC(CC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NCCC(C(=O)NC(C(=O)N1)C(C(=O)N)O)N)CO)CC(=O)O)C(C2=CC=C(C=C2)O)O)CO)OC3C(C(C(CO3)O)O)O)O)N |
| SMILES (Isomeric) | CCCCCCCCCC(CC(CC(CC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NCCC(C(=O)NC(C(=O)N1)C(C(=O)N)O)N)CO)CC(=O)O)C(C2=CC=C(C=C2)O)O)CO)OC3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)N |
| InChI | InChI=1S/C52H85N11O22/c1-2-3-4-5-6-7-8-9-26(53)16-29(67)19-30(85-52-44(76)42(74)35(68)24-84-52)17-27-18-36(69)59-34(23-65)49(81)63-39(41(73)25-10-12-28(66)13-11-25)51(83)60-32(20-38(71)72)48(80)61-33(22-64)47(79)57-21-37(70)56-15-14-31(54)46(78)62-40(50(82)58-27)43(75)45(55)77/h10-13,26-27,29-35,39-44,52,64-68,73-76H,2-9,14-24,53-54H2,1H3,(H2,55,77)(H,56,70)(H,57,79)(H,58,82)(H,59,69)(H,60,83)(H,61,80)(H,62,78)(H,63,81)(H,71,72)/t26?,27?,29?,30?,31?,32?,33?,34?,35-,39?,40?,41?,42+,43?,44-,52?/m1/s1 |
| InChI Key | AHNDNUVPXFPPIH-CWXOAVQGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C52H85N11O22 |
| Molecular Weight | 1216.30 g/mol |
| Exact Mass | 1215.58706338 g/mol |
| Topological Polar Surface Area (TPSA) | 566.00 Ų |
| XlogP | -6.90 |
| Atomic LogP (AlogP) | -8.18 |
| H-Bond Acceptor | 23 |
| H-Bond Donor | 21 |
| Rotatable Bonds | 24 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6605 | 66.05% |
| Caco-2 | - | 0.8599 | 85.99% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.3485 | 34.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8149 | 81.49% |
| OATP1B3 inhibitior | + | 0.9289 | 92.89% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9099 | 90.99% |
| P-glycoprotein inhibitior | + | 0.7409 | 74.09% |
| P-glycoprotein substrate | + | 0.8847 | 88.47% |
| CYP3A4 substrate | + | 0.7391 | 73.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8446 | 84.46% |
| CYP3A4 inhibition | - | 0.8117 | 81.17% |
| CYP2C9 inhibition | - | 0.9261 | 92.61% |
| CYP2C19 inhibition | - | 0.8734 | 87.34% |
| CYP2D6 inhibition | - | 0.8310 | 83.10% |
| CYP1A2 inhibition | - | 0.9056 | 90.56% |
| CYP2C8 inhibition | + | 0.8275 | 82.75% |
| CYP inhibitory promiscuity | - | 0.9111 | 91.11% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6493 | 64.93% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.8963 | 89.63% |
| Skin irritation | - | 0.7700 | 77.00% |
| Skin corrosion | - | 0.9395 | 93.95% |
| Ames mutagenesis | - | 0.6032 | 60.32% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7031 | 70.31% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5151 | 51.51% |
| skin sensitisation | - | 0.8729 | 87.29% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6592 | 65.92% |
| Acute Oral Toxicity (c) | III | 0.6940 | 69.40% |
| Estrogen receptor binding | + | 0.6669 | 66.69% |
| Androgen receptor binding | + | 0.7101 | 71.01% |
| Thyroid receptor binding | + | 0.5686 | 56.86% |
| Glucocorticoid receptor binding | + | 0.6519 | 65.19% |
| Aromatase binding | + | 0.6679 | 66.79% |
| PPAR gamma | + | 0.7231 | 72.31% |
| Honey bee toxicity | - | 0.6907 | 69.07% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5073 | 50.73% |
| Fish aquatic toxicity | + | 0.6877 | 68.77% |
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 | 99.78% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.57% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.26% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.56% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.43% | 94.45% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 97.20% | 97.64% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.19% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.61% | 90.08% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 96.59% | 97.79% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.50% | 83.82% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 94.19% | 100.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 93.15% | 98.35% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 92.52% | 91.71% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 91.56% | 95.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 90.82% | 91.81% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 90.43% | 93.18% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.27% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.20% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.09% | 93.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.95% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.95% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.93% | 89.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.71% | 98.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.33% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.18% | 96.47% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.39% | 90.93% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.94% | 92.88% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.43% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.03% | 94.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.92% | 94.62% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.56% | 92.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.43% | 86.33% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.07% | 98.59% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.43% | 89.67% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.17% | 92.94% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.05% | 96.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 81.97% | 95.64% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.46% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.39% | 95.89% |
| CHEMBL4071 | P08311 | Cathepsin G | 81.06% | 94.64% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.02% | 94.97% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.69% | 94.08% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.46% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.40% | 93.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.25% | 94.23% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.21% | 92.68% |
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.
| Senecio macroglossus |
| PubChem | 9920018 |
| LOTUS | LTS0101977 |
| wikiData | Q104969988 |