Piricyclamide 7005E2
| Internal ID | 16ba6535-b1db-4e63-b3d0-f1507e14610b |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 2-[(3S,6S,9S,12S,18S,21S,27S,30S,33S,36S,39S,42S,45S)-9-(4-aminobutyl)-6-(2-amino-2-oxoethyl)-39-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-21-[(1R)-1-hydroxyethyl]-42-(1H-indol-3-ylmethyl)-3,30-dimethyl-33,36-bis(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.012,16]octatetracontan-27-yl]acetic acid |
| SMILES (Canonical) | CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)N1)CC4=CNC5=CC=CC=C54)C)CC(=O)N)CCCCN)CCCN=C(N)N)C(C)O)CC(=O)O)C)CC(C)C)CC(C)C |
| SMILES (Isomeric) | CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N1)CC4=CNC5=CC=CC=C54)C)CC(=O)N)CCCCN)CCCN=C(N)N)[C@@H](C)O)CC(=O)O)C)CC(C)C)CC(C)C |
| InChI | InChI=1S/C71H112N20O18/c1-10-37(6)56-67(106)87-47(29-36(4)5)63(102)84-46(28-35(2)3)61(100)79-38(7)58(97)83-50(32-55(95)96)59(98)78-34-54(94)88-57(40(9)92)68(107)82-45(21-15-25-76-71(74)75)70(109)91-27-17-23-52(91)65(104)81-44(20-13-14-24-72)60(99)85-49(31-53(73)93)62(101)80-39(8)69(108)90-26-16-22-51(90)66(105)86-48(64(103)89-56)30-41-33-77-43-19-12-11-18-42(41)43/h11-12,18-19,33,35-40,44-52,56-57,77,92H,10,13-17,20-32,34,72H2,1-9H3,(H2,73,93)(H,78,98)(H,79,100)(H,80,101)(H,81,104)(H,82,107)(H,83,97)(H,84,102)(H,85,99)(H,86,105)(H,87,106)(H,88,94)(H,89,103)(H,95,96)(H4,74,75,76)/t37-,38-,39-,40+,44-,45-,46-,47-,48-,49-,50-,51-,52-,56-,57-/m0/s1 |
| InChI Key | PNRKJHCHLDBNFZ-UOFFNAEQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C71H112N20O18 |
| Molecular Weight | 1533.80 g/mol |
| Exact Mass | 1532.84634680 g/mol |
| Topological Polar Surface Area (TPSA) | 597.00 Ų |
| XlogP | -3.80 |
| Atomic LogP (AlogP) | -4.75 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 19 |
| Rotatable Bonds | 21 |
| DTXSID501047571 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8503 | 85.03% |
| Caco-2 | - | 0.8665 | 86.65% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4362 | 43.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8248 | 82.48% |
| OATP1B3 inhibitior | + | 0.9335 | 93.35% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9783 | 97.83% |
| P-glycoprotein inhibitior | + | 0.7420 | 74.20% |
| P-glycoprotein substrate | + | 0.8887 | 88.87% |
| CYP3A4 substrate | + | 0.7432 | 74.32% |
| CYP2C9 substrate | - | 0.7984 | 79.84% |
| CYP2D6 substrate | - | 0.7775 | 77.75% |
| CYP3A4 inhibition | - | 0.8928 | 89.28% |
| CYP2C9 inhibition | - | 0.8550 | 85.50% |
| CYP2C19 inhibition | - | 0.8348 | 83.48% |
| CYP2D6 inhibition | - | 0.9052 | 90.52% |
| CYP1A2 inhibition | - | 0.8514 | 85.14% |
| CYP2C8 inhibition | + | 0.7725 | 77.25% |
| CYP inhibitory promiscuity | - | 0.9516 | 95.16% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5909 | 59.09% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.8956 | 89.56% |
| Skin irritation | - | 0.7787 | 77.87% |
| Skin corrosion | - | 0.9262 | 92.62% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7063 | 70.63% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8549 | 85.49% |
| Respiratory toxicity | + | 0.9333 | 93.33% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5897 | 58.97% |
| Acute Oral Toxicity (c) | III | 0.5214 | 52.14% |
| Estrogen receptor binding | + | 0.5305 | 53.05% |
| Androgen receptor binding | + | 0.6727 | 67.27% |
| Thyroid receptor binding | + | 0.7221 | 72.21% |
| Glucocorticoid receptor binding | + | 0.7916 | 79.16% |
| Aromatase binding | + | 0.8000 | 80.00% |
| PPAR gamma | + | 0.7367 | 73.67% |
| Honey bee toxicity | - | 0.6941 | 69.41% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.7807 | 78.07% |
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 | 99.87% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.82% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.52% | 96.09% |
| CHEMBL4071 | P08311 | Cathepsin G | 98.33% | 94.64% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.31% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.89% | 95.56% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 96.03% | 94.00% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 95.06% | 96.11% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 94.69% | 96.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.16% | 97.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.98% | 97.64% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 93.04% | 90.71% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 92.30% | 82.38% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 92.11% | 97.05% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 91.55% | 92.97% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.36% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.06% | 95.89% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 89.51% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.79% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.47% | 90.08% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 88.32% | 88.56% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 87.52% | 94.66% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.23% | 96.47% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.60% | 98.75% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.54% | 96.90% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.28% | 95.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.17% | 98.59% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.87% | 93.03% |
| CHEMBL1949 | P62937 | Cyclophilin A | 84.59% | 98.57% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.82% | 95.50% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.89% | 93.18% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.65% | 90.00% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 82.21% | 99.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.13% | 97.25% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 81.84% | 85.83% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.61% | 83.82% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 81.56% | 80.71% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.42% | 96.25% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 146684882 |
| LOTUS | LTS0042261 |
| wikiData | Q104203006 |