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Piricyclamide TLGCM(O)NGTERCLGLP

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 2f38fc78-d18c-4e7d-a469-b4a07c8ecbb5
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 3-[(1R,4S,10S,16S,19R,22S,28R,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-methylsulfinylethyl)-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/C63H105N19O21S3/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(74-57(41)97)16-19-106(9)103/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-,106?/m1/s1
InChI Key AJEAJMSDIHYTQZ-ZYBLOIBVSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C63H105N19O21S3
Molecular Weight 1560.80 g/mol
Exact Mass 1559.68945496 g/mol
Topological Polar Surface Area (TPSA) 700.00 Ų
XlogP -5.30
Atomic LogP (AlogP) -8.47
H-Bond Acceptor 23
H-Bond Donor 20
Rotatable Bonds 20

Synonyms

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DTXSID501335207

2D Structure

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2D Structure of Piricyclamide TLGCM(O)NGTERCLGLP

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6741 67.41%
Caco-2 - 0.8597 85.97%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.4781 47.81%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8454 84.54%
OATP1B3 inhibitior + 0.9337 93.37%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9665 96.65%
P-glycoprotein inhibitior + 0.7418 74.18%
P-glycoprotein substrate + 0.8806 88.06%
CYP3A4 substrate + 0.7159 71.59%
CYP2C9 substrate - 0.6044 60.44%
CYP2D6 substrate - 0.8401 84.01%
CYP3A4 inhibition - 0.9684 96.84%
CYP2C9 inhibition - 0.7814 78.14%
CYP2C19 inhibition - 0.7501 75.01%
CYP2D6 inhibition - 0.8751 87.51%
CYP1A2 inhibition - 0.7691 76.91%
CYP2C8 inhibition + 0.7388 73.88%
CYP inhibitory promiscuity - 0.9949 99.49%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7300 73.00%
Carcinogenicity (trinary) Non-required 0.5782 57.82%
Eye corrosion - 0.9782 97.82%
Eye irritation - 0.8956 89.56%
Skin irritation - 0.7552 75.52%
Skin corrosion - 0.9102 91.02%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6614 66.14%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.5820 58.20%
skin sensitisation - 0.8226 82.26%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.5231 52.31%
Acute Oral Toxicity (c) III 0.5526 55.26%
Estrogen receptor binding + 0.6019 60.19%
Androgen receptor binding + 0.6868 68.68%
Thyroid receptor binding + 0.6380 63.80%
Glucocorticoid receptor binding + 0.7413 74.13%
Aromatase binding + 0.7768 77.68%
PPAR gamma + 0.7542 75.42%
Honey bee toxicity - 0.7222 72.22%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity - 0.4245 42.45%

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
CHEMBL2581 P07339 Cathepsin D 99.73% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.73% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 99.68% 83.82%
CHEMBL4071 P08311 Cathepsin G 99.37% 94.64%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.00% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.34% 91.11%
CHEMBL2443 P49862 Kallikrein 7 97.62% 94.00%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 97.46% 96.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.12% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 95.15% 93.00%
CHEMBL1902 P62942 FK506-binding protein 1A 94.99% 97.05%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 93.92% 95.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.81% 97.25%
CHEMBL1801 P00747 Plasminogen 93.80% 92.44%
CHEMBL4447 Q9Y337 Kallikrein 5 93.21% 87.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.06% 90.71%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.34% 97.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.94% 95.89%
CHEMBL220 P22303 Acetylcholinesterase 91.59% 94.45%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.07% 96.90%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 89.61% 95.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.08% 95.56%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.85% 91.03%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.61% 96.47%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 88.46% 82.38%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.39% 92.88%
CHEMBL5203 P33316 dUTP pyrophosphatase 88.25% 99.18%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.08% 93.03%
CHEMBL213 P08588 Beta-1 adrenergic receptor 86.47% 95.56%
CHEMBL228 P31645 Serotonin transporter 85.70% 95.51%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.62% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.31% 97.09%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 84.92% 92.32%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.16% 100.00%
CHEMBL3384 Q16512 Protein kinase N1 83.93% 80.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.81% 100.00%
CHEMBL4633 P22001 Voltage-gated potassium channel subunit Kv1.3 83.74% 100.00%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 83.73% 96.25%
CHEMBL2068 P29317 Ephrin type-A receptor 2 83.40% 97.49%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 82.96% 90.24%
CHEMBL226 P30542 Adenosine A1 receptor 82.51% 95.93%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.05% 99.17%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 82.02% 85.83%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.80% 96.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.32% 90.24%
CHEMBL4330 Q9NS75 Cysteinyl leukotriene receptor 2 81.24% 98.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.13% 99.23%
CHEMBL4588 P22894 Matrix metalloproteinase 8 81.04% 94.66%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.02% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.91% 97.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.27% 97.14%

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 146684889
LOTUS LTS0151401
wikiData Q104887150