Piricyclamide 7005E3-M(O)
| Internal ID | 892aa9dc-3aa9-471f-8606-1eae9c36e8d6 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 3-[(6S,9S,12S,18S,21S,24S,27S,30R,33S,36S)-33-(2-amino-2-oxoethyl)-21-(3-amino-3-oxopropyl)-27-benzyl-18-[(1R)-1-hydroxyethyl]-6,12-bis(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-24-(2-methylsulfinylethyl)-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-1,4,7,10,13,16,19,22,25,28,31,34-dodecazabicyclo[34.3.0]nonatriacontan-30-yl]propanoic acid;(6E)-2,6-dimethylocta-2,6-diene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C56H78N14O21S.C10H18/c1-28(73)46-56(90)59-24-43(77)61-39(27-72)54(88)66-36(22-30-10-12-31(74)13-11-30)52(86)68-38(26-71)47(81)60-25-44(78)70-19-6-9-40(70)55(89)67-37(23-42(58)76)53(87)63-33(15-17-45(79)80)48(82)65-35(21-29-7-4-3-5-8-29)51(85)64-34(18-20-92(2)91)49(83)62-32(50(84)69-46)14-16-41(57)75;1-5-10(4)8-6-7-9(2)3/h3-5,7-8,10-13,28,32-40,46,71-74H,6,9,14-27H2,1-2H3,(H2,57,75)(H2,58,76)(H,59,90)(H,60,81)(H,61,77)(H,62,83)(H,63,87)(H,64,85)(H,65,82)(H,66,88)(H,67,89)(H,68,86)(H,69,84)(H,79,80);5,7H,6,8H2,1-4H3/b;10-5+/t28-,32+,33-,34+,35+,36+,37+,38+,39+,40+,46+,92?;/m1./s1 |
| InChI Key | IXJTZTKXKNKIQP-WFVTYMKUSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C66H96N14O21S |
| Molecular Weight | 1453.60 g/mol |
| Exact Mass | 1452.65951730 g/mol |
| Topological Polar Surface Area (TPSA) | 581.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -5.38 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 18 |
| Rotatable Bonds | 21 |
| RefChem:373536 |
| 3-((3S,6R,9S,12S,15S,18S,24S,27S,30S,38aS)-3-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-9-benzyl-27-(4-hydroxybenzyl)-18-((R)-1-hydroxyethyl)-24,30-bis(hydroxymethyl)-12-(2-(methylsulfinyl)ethyl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecaoxooctatriacontahydropyrrolo(1,2-a)(1,4,7,10,13,16,19,22,25,28,31,34)dodecaazacyclohexatriacontin-6-yl)propanoic acid--(E)-2,6-dimethylocta-2,6-diene (1/1) |
| 3-((3S,6R,9S,12S,15S,18S,24S,27S,30S,38aS)-3-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-9-benzyl-27-(4-hydroxybenzyl)-18-((R)-1-hydroxyethyl)-24,30-bis(hydroxymethyl)-12-(2-(methylsulfinyl)ethyl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecaoxooctatriacontahydropyrrolo[1,2-a][1,4,7,10,13,16,19,22,25,28,31,34]dodecaazacyclohexatriacontin-6-yl)propanoic acid--(E)-2,6-dimethylocta-2,6-diene (1/1) |
| DTXSID001046378 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8916 | 89.16% |
| Caco-2 | - | 0.8639 | 86.39% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4059 | 40.59% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.8262 | 82.62% |
| OATP1B3 inhibitior | + | 0.9278 | 92.78% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9600 | 96.00% |
| P-glycoprotein inhibitior | + | 0.7423 | 74.23% |
| P-glycoprotein substrate | + | 0.8752 | 87.52% |
| CYP3A4 substrate | + | 0.7288 | 72.88% |
| CYP2C9 substrate | - | 0.7986 | 79.86% |
| CYP2D6 substrate | - | 0.8285 | 82.85% |
| CYP3A4 inhibition | - | 0.8421 | 84.21% |
| CYP2C9 inhibition | - | 0.7975 | 79.75% |
| CYP2C19 inhibition | - | 0.8045 | 80.45% |
| CYP2D6 inhibition | - | 0.8513 | 85.13% |
| CYP1A2 inhibition | - | 0.7927 | 79.27% |
| CYP2C8 inhibition | + | 0.7824 | 78.24% |
| CYP inhibitory promiscuity | - | 0.9756 | 97.56% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.5529 | 55.29% |
| Eye corrosion | - | 0.9815 | 98.15% |
| Eye irritation | - | 0.8968 | 89.68% |
| Skin irritation | - | 0.7583 | 75.83% |
| Skin corrosion | - | 0.9132 | 91.32% |
| Ames mutagenesis | - | 0.6054 | 60.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6757 | 67.57% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6185 | 61.85% |
| skin sensitisation | - | 0.8379 | 83.79% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6708 | 67.08% |
| Acute Oral Toxicity (c) | III | 0.5888 | 58.88% |
| Estrogen receptor binding | + | 0.6674 | 66.74% |
| Androgen receptor binding | + | 0.7167 | 71.67% |
| Thyroid receptor binding | + | 0.5941 | 59.41% |
| Glucocorticoid receptor binding | + | 0.6758 | 67.58% |
| Aromatase binding | + | 0.6976 | 69.76% |
| PPAR gamma | + | 0.7242 | 72.42% |
| Honey bee toxicity | - | 0.7042 | 70.42% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9684 | 96.84% |
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 | 99.89% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.23% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.13% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.67% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.38% | 94.45% |
| CHEMBL4071 | P08311 | Cathepsin G | 97.23% | 94.64% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 96.79% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.69% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.45% | 93.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.26% | 97.64% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 94.08% | 87.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.07% | 90.08% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 92.10% | 82.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.20% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.86% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.62% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.11% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.50% | 97.09% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 86.22% | 99.18% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.66% | 97.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.91% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.89% | 96.47% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.82% | 90.93% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.57% | 95.50% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.77% | 97.33% |
| CHEMBL1921 | P47901 | Vasopressin V1b receptor | 80.97% | 92.50% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 80.90% | 99.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.90% | 95.50% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 80.50% | 97.43% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.28% | 97.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 155802120 |
| LOTUS | LTS0229745 |
| wikiData | Q104203008 |