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Aspercryptin A1

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 44aa414a-094a-4ce7-b3b2-6054644efcda
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R,3R)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]octanoyl]amino]-N-[(2S)-1-hydroxydodecan-2-yl]butanediamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H71N7O9/c1-6-9-11-13-14-15-16-17-19-26(22-45)40-35(51)29(21-30(39)48)42-34(50)28(20-18-12-10-7-2)41-36(52)31(24(4)8-3)43-37(53)32(25(5)47)44-33(49)27(38)23-46/h24-29,31-32,45-47H,6-23,38H2,1-5H3,(H2,39,48)(H,40,51)(H,41,52)(H,42,50)(H,43,53)(H,44,49)/t24-,25+,26-,27+,28-,29-,31-,32+/m0/s1
InChI Key YRNBBOHXJYWGRE-QPODZSHESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H71N7O9
Molecular Weight 758.00 g/mol
Exact Mass 757.53132687 g/mol
Topological Polar Surface Area (TPSA) 275.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 0.53
H-Bond Acceptor 10
H-Bond Donor 10
Rotatable Bonds 31

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Aspercryptin A1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7835 78.35%
Caco-2 - 0.8624 86.24%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6115 61.15%
OATP2B1 inhibitior + 0.5692 56.92%
OATP1B1 inhibitior + 0.8838 88.38%
OATP1B3 inhibitior + 0.9270 92.70%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8274 82.74%
P-glycoprotein inhibitior + 0.7192 71.92%
P-glycoprotein substrate + 0.6340 63.40%
CYP3A4 substrate + 0.6103 61.03%
CYP2C9 substrate - 0.6120 61.20%
CYP2D6 substrate - 0.7805 78.05%
CYP3A4 inhibition - 0.7499 74.99%
CYP2C9 inhibition - 0.8670 86.70%
CYP2C19 inhibition - 0.8583 85.83%
CYP2D6 inhibition - 0.8186 81.86%
CYP1A2 inhibition - 0.7890 78.90%
CYP2C8 inhibition - 0.7310 73.10%
CYP inhibitory promiscuity - 0.9562 95.62%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6582 65.82%
Eye corrosion - 0.9720 97.20%
Eye irritation - 0.9030 90.30%
Skin irritation - 0.8627 86.27%
Skin corrosion - 0.9540 95.40%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6037 60.37%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.5113 51.13%
skin sensitisation - 0.9147 91.47%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity - 0.6333 63.33%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity + 0.7717 77.17%
Acute Oral Toxicity (c) III 0.7697 76.97%
Estrogen receptor binding + 0.7697 76.97%
Androgen receptor binding + 0.5557 55.57%
Thyroid receptor binding - 0.5111 51.11%
Glucocorticoid receptor binding + 0.5767 57.67%
Aromatase binding + 0.6610 66.10%
PPAR gamma + 0.6678 66.78%
Honey bee toxicity - 0.9312 93.12%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5099 50.99%
Fish aquatic toxicity - 0.6138 61.38%

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 98.91% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 98.39% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.41% 96.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 97.30% 97.29%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 97.12% 96.95%
CHEMBL230 P35354 Cyclooxygenase-2 96.77% 89.63%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 96.38% 98.94%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.37% 93.56%
CHEMBL2514 O95665 Neurotensin receptor 2 96.12% 100.00%
CHEMBL236 P41143 Delta opioid receptor 95.90% 99.35%
CHEMBL299 P17252 Protein kinase C alpha 95.70% 98.03%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.59% 92.86%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 94.98% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.83% 99.17%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 93.46% 97.21%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 93.10% 90.24%
CHEMBL3776 Q14790 Caspase-8 93.02% 97.06%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 92.65% 97.23%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 92.36% 98.33%
CHEMBL221 P23219 Cyclooxygenase-1 91.17% 90.17%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 90.72% 91.81%
CHEMBL2094135 Q96BI3 Gamma-secretase 89.82% 98.05%
CHEMBL1255126 O15151 Protein Mdm4 89.20% 90.20%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 88.80% 92.29%
CHEMBL2885 P07451 Carbonic anhydrase III 88.52% 87.45%
CHEMBL4071 P08311 Cathepsin G 87.62% 94.64%
CHEMBL3437 Q16853 Amine oxidase, copper containing 87.43% 94.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 86.92% 97.47%
CHEMBL340 P08684 Cytochrome P450 3A4 86.86% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.50% 96.47%
CHEMBL3176 O43603 Galanin receptor 2 86.20% 98.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.16% 100.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 86.02% 95.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.99% 92.88%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 85.39% 92.08%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.12% 96.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 85.07% 96.00%
CHEMBL3018 Q9Y5Y6 Matriptase 85.05% 98.33%
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 84.33% 92.26%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.31% 100.00%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 84.16% 97.43%
CHEMBL3837 P07711 Cathepsin L 83.97% 96.61%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.26% 95.71%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.12% 89.34%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.75% 94.33%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 82.74% 85.94%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.64% 93.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.58% 95.17%
CHEMBL4123 P30989 Neurotensin receptor 1 82.33% 96.67%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.71% 89.50%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.51% 92.32%
CHEMBL2664 P23526 Adenosylhomocysteinase 80.54% 86.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.26% 91.11%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.05% 96.90%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 80.00% 96.67%

Plants that contains it

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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.
There are no matching plants.

Cross-Links

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PubChem 146684519
LOTUS LTS0013017
wikiData Q105352901