Piricyclamide GTHLYTITP
| Internal ID | a330287b-bd92-4760-9f47-90c699286e42 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (3S,6S,9S,12S,15S,18S,21S,27S)-6-[(2S)-butan-2-yl]-3,9,21-tris[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-15-(2-methylpropyl)-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone |
| SMILES (Canonical) | CCC(C)C1C(=O)NC(C(=O)N2CCCC2C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)O)CC3=CC=C(C=C3)O)CC(C)C)CC4=CN=CN4)C(C)O)C(C)O |
| SMILES (Isomeric) | CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)O)CC3=CC=C(C=C3)O)CC(C)C)CC4=CN=CN4)[C@@H](C)O)[C@@H](C)O |
| InChI | InChI=1S/C46H69N11O13/c1-8-23(4)35-43(67)56-38(26(7)60)46(70)57-15-9-10-33(57)42(66)48-20-34(62)53-36(24(5)58)44(68)52-32(18-28-19-47-21-49-28)40(64)50-30(16-22(2)3)39(63)51-31(17-27-11-13-29(61)14-12-27)41(65)55-37(25(6)59)45(69)54-35/h11-14,19,21-26,30-33,35-38,58-61H,8-10,15-18,20H2,1-7H3,(H,47,49)(H,48,66)(H,50,64)(H,51,63)(H,52,68)(H,53,62)(H,54,69)(H,55,65)(H,56,67)/t23-,24+,25+,26+,30-,31-,32-,33-,35-,36-,37-,38-/m0/s1 |
| InChI Key | IDMPBPQZEDEBJM-BUGBWIRWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H69N11O13 |
| Molecular Weight | 984.10 g/mol |
| Exact Mass | 983.50763130 g/mol |
| Topological Polar Surface Area (TPSA) | 363.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | -3.35 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 11 |
| DTXSID101335374 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9181 | 91.81% |
| Caco-2 | - | 0.8698 | 86.98% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6055 | 60.55% |
| OATP2B1 inhibitior | - | 0.7148 | 71.48% |
| OATP1B1 inhibitior | + | 0.8260 | 82.60% |
| OATP1B3 inhibitior | + | 0.9312 | 93.12% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8769 | 87.69% |
| P-glycoprotein inhibitior | + | 0.7381 | 73.81% |
| P-glycoprotein substrate | + | 0.8738 | 87.38% |
| CYP3A4 substrate | + | 0.6900 | 69.00% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.8262 | 82.62% |
| CYP3A4 inhibition | - | 0.9086 | 90.86% |
| CYP2C9 inhibition | - | 0.8757 | 87.57% |
| CYP2C19 inhibition | - | 0.8565 | 85.65% |
| CYP2D6 inhibition | - | 0.9083 | 90.83% |
| CYP1A2 inhibition | - | 0.9117 | 91.17% |
| CYP2C8 inhibition | + | 0.7493 | 74.93% |
| CYP inhibitory promiscuity | - | 0.9211 | 92.11% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6261 | 62.61% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9033 | 90.33% |
| Skin irritation | - | 0.7958 | 79.58% |
| Skin corrosion | - | 0.9335 | 93.35% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4241 | 42.41% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5179 | 51.79% |
| skin sensitisation | - | 0.8972 | 89.72% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5059 | 50.59% |
| Acute Oral Toxicity (c) | III | 0.5747 | 57.47% |
| Estrogen receptor binding | + | 0.7957 | 79.57% |
| Androgen receptor binding | + | 0.6374 | 63.74% |
| Thyroid receptor binding | + | 0.5692 | 56.92% |
| Glucocorticoid receptor binding | + | 0.5518 | 55.18% |
| Aromatase binding | + | 0.6020 | 60.20% |
| PPAR gamma | + | 0.7469 | 74.69% |
| Honey bee toxicity | - | 0.7322 | 73.22% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.6933 | 69.33% |
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 | 99.70% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.31% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.14% | 85.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.72% | 90.08% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 97.47% | 96.69% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 97.14% | 99.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.40% | 94.45% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.08% | 97.64% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.15% | 95.89% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 94.85% | 92.97% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 94.05% | 82.38% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 93.26% | 91.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.36% | 94.75% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 91.59% | 99.18% |
| CHEMBL4461 | Q9NTG7 | NAD-dependent deacetylase sirtuin 3 | 90.98% | 94.36% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.69% | 93.40% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.26% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.22% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.89% | 97.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.43% | 96.90% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.09% | 88.56% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.86% | 97.05% |
| CHEMBL4633 | P22001 | Voltage-gated potassium channel subunit Kv1.3 | 88.82% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.30% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.10% | 92.88% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.94% | 95.89% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 86.37% | 97.33% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 86.34% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.26% | 98.75% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 86.26% | 87.50% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.45% | 98.59% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.28% | 93.03% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.12% | 90.93% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.04% | 93.65% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.96% | 95.93% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.57% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.52% | 95.56% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 82.37% | 92.00% |
| CHEMBL4071 | P08311 | Cathepsin G | 82.26% | 94.64% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.18% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.87% | 86.33% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.41% | 85.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.41% | 93.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.36% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684886 |
| LOTUS | LTS0212889 |
| wikiData | Q104203012 |