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Piricyclamide TLGCMNGTERCLGLP

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 88cd6586-7be7-4cc1-9f8b-6d99e810fcf5
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 3-[(1R,4S,10S,16S,19S,22S,28S,31S,34S,40S,43S,46S)-34-(2-amino-2-oxoethyl)-46-[3-(diaminomethylideneamino)propyl]-19,40-bis[(1R)-1-hydroxyethyl]-4,10,22-tris(2-methylpropyl)-31-(2-methylsulfanylethyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-50,51-dithia-3,6,9,12,18,21,24,27,30,33,36,39,42,45,48-pentadecazatricyclo[26.20.4.012,16]dopentacontan-43-yl]propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C63H105N19O20S3/c1-29(2)20-37-51(91)68-24-45(86)71-40(22-31(5)6)62(102)82-18-11-13-43(82)59(99)81-50(33(8)84)61(101)78-38(21-30(3)4)52(92)69-25-46(87)72-41-27-104-105-28-42(58(98)76-37)79-54(94)34(12-10-17-67-63(65)66)73-55(95)35(14-15-48(89)90)75-60(100)49(32(7)83)80-47(88)26-70-53(93)39(23-44(64)85)77-56(96)36(16-19-103-9)74-57(41)97/h29-43,49-50,83-84H,10-28H2,1-9H3,(H2,64,85)(H,68,91)(H,69,92)(H,70,93)(H,71,86)(H,72,87)(H,73,95)(H,74,97)(H,75,100)(H,76,98)(H,77,96)(H,78,101)(H,79,94)(H,80,88)(H,81,99)(H,89,90)(H4,65,66,67)/t32-,33-,34+,35+,36+,37+,38+,39+,40+,41-,42+,43+,49+,50+/m1/s1
InChI Key CCULVWMSKMCNLG-UUKVWBFRSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C63H105N19O20S3
Molecular Weight 1544.80 g/mol
Exact Mass 1543.69454034 g/mol
Topological Polar Surface Area (TPSA) 689.00 Ų
XlogP -3.70
Atomic LogP (AlogP) -7.49
H-Bond Acceptor 23
H-Bond Donor 20
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Piricyclamide TLGCMNGTERCLGLP

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5733 57.33%
Caco-2 - 0.8601 86.01%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Lysosomes 0.4875 48.75%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8413 84.13%
OATP1B3 inhibitior + 0.9329 93.29%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9625 96.25%
P-glycoprotein inhibitior + 0.7418 74.18%
P-glycoprotein substrate + 0.8774 87.74%
CYP3A4 substrate + 0.7143 71.43%
CYP2C9 substrate - 0.6072 60.72%
CYP2D6 substrate - 0.8425 84.25%
CYP3A4 inhibition - 0.9843 98.43%
CYP2C9 inhibition - 0.8288 82.88%
CYP2C19 inhibition - 0.7977 79.77%
CYP2D6 inhibition - 0.8931 89.31%
CYP1A2 inhibition - 0.8223 82.23%
CYP2C8 inhibition + 0.7460 74.60%
CYP inhibitory promiscuity - 0.9955 99.55%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5912 59.12%
Eye corrosion - 0.9810 98.10%
Eye irritation - 0.8956 89.56%
Skin irritation - 0.7550 75.50%
Skin corrosion - 0.9117 91.17%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6541 65.41%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.5195 51.95%
skin sensitisation - 0.8259 82.59%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.6061 60.61%
Acute Oral Toxicity (c) III 0.5242 52.42%
Estrogen receptor binding + 0.6217 62.17%
Androgen receptor binding + 0.6792 67.92%
Thyroid receptor binding + 0.6096 60.96%
Glucocorticoid receptor binding + 0.7051 70.51%
Aromatase binding + 0.7750 77.50%
PPAR gamma + 0.7447 74.47%
Honey bee toxicity - 0.7151 71.51%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity - 0.4618 46.18%

Targets

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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
CHEMBL4040 P28482 MAP kinase ERK2 99.86% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.75% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.68% 96.09%
CHEMBL4071 P08311 Cathepsin G 99.38% 94.64%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.30% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.55% 91.11%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 97.24% 96.11%
CHEMBL2443 P49862 Kallikrein 7 97.21% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.44% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 95.07% 93.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 95.03% 90.71%
CHEMBL1902 P62942 FK506-binding protein 1A 94.80% 97.05%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 94.77% 95.50%
CHEMBL220 P22303 Acetylcholinesterase 93.52% 94.45%
CHEMBL4447 Q9Y337 Kallikrein 5 93.47% 87.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.85% 97.25%
CHEMBL1801 P00747 Plasminogen 91.85% 92.44%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.58% 97.64%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.95% 96.90%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.41% 95.89%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 90.22% 95.00%
CHEMBL4633 P22001 Voltage-gated potassium channel subunit Kv1.3 89.66% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.58% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 88.69% 95.93%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.23% 93.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.80% 97.09%
CHEMBL4588 P22894 Matrix metalloproteinase 8 87.00% 94.66%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.74% 90.08%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.66% 96.47%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 86.24% 82.38%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.93% 97.14%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 85.20% 96.25%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 85.08% 87.16%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.04% 99.17%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 84.74% 96.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.62% 92.88%
CHEMBL213 P08588 Beta-1 adrenergic receptor 84.25% 95.56%
CHEMBL228 P31645 Serotonin transporter 83.69% 95.51%
CHEMBL3384 Q16512 Protein kinase N1 83.52% 80.71%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.51% 91.03%
CHEMBL2068 P29317 Ephrin type-A receptor 2 83.45% 97.49%
CHEMBL5203 P33316 dUTP pyrophosphatase 83.30% 99.18%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.04% 100.00%
CHEMBL255 P29275 Adenosine A2b receptor 82.99% 98.59%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.85% 99.23%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.64% 90.24%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.38% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.25% 100.00%
CHEMBL4330 Q9NS75 Cysteinyl leukotriene receptor 2 81.24% 98.00%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 80.93% 85.83%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 80.80% 96.67%
CHEMBL333 P08253 Matrix metalloproteinase-2 80.61% 96.31%
CHEMBL2189110 Q15910 Histone-lysine N-methyltransferase EZH2 80.28% 97.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 146684890
LOTUS LTS0236229
wikiData Q104203010