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Acyl-surugamide A

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 6e99dd0c-3321-4a5a-ab8b-032b2d3088b1
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name N-[4-[(2S,5S,8R,11R,17R)-8-benzyl-14,20,23-tri(butan-2-yl)-5-[(2S)-butan-2-yl]-17-methyl-11-(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]butyl]butanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C52H87N9O9/c1-13-23-40(62)53-27-22-21-26-37-46(64)59-42(32(9)15-3)51(69)57-39(29-36-24-19-18-20-25-36)47(65)56-38(28-30(6)7)48(66)60-41(31(8)14-2)49(67)54-35(12)45(63)58-44(34(11)17-5)52(70)61-43(33(10)16-4)50(68)55-37/h18-20,24-25,30-35,37-39,41-44H,13-17,21-23,26-29H2,1-12H3,(H,53,62)(H,54,67)(H,55,68)(H,56,65)(H,57,69)(H,58,63)(H,59,64)(H,60,66)(H,61,70)/t31?,32-,33?,34?,35+,37-,38+,39+,41?,42-,43?,44?/m0/s1
InChI Key WURSEHDWECCEJW-DOVWZIJMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C52H87N9O9
Molecular Weight 982.30 g/mol
Exact Mass 981.66267539 g/mol
Topological Polar Surface Area (TPSA) 262.00 Ų
XlogP 7.00
Atomic LogP (AlogP) 3.46
H-Bond Acceptor 9
H-Bond Donor 9
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Acyl-surugamide A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9646 96.46%
Caco-2 - 0.8610 86.10%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.7755 77.55%
OATP2B1 inhibitior - 0.5722 57.22%
OATP1B1 inhibitior + 0.8266 82.66%
OATP1B3 inhibitior + 0.9317 93.17%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9607 96.07%
P-glycoprotein inhibitior + 0.7548 75.48%
P-glycoprotein substrate + 0.9117 91.17%
CYP3A4 substrate + 0.6326 63.26%
CYP2C9 substrate - 0.7933 79.33%
CYP2D6 substrate - 0.8377 83.77%
CYP3A4 inhibition - 0.7844 78.44%
CYP2C9 inhibition - 0.8946 89.46%
CYP2C19 inhibition - 0.7982 79.82%
CYP2D6 inhibition - 0.9369 93.69%
CYP1A2 inhibition - 0.9356 93.56%
CYP2C8 inhibition + 0.4675 46.75%
CYP inhibitory promiscuity - 0.9833 98.33%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.7040 70.40%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9037 90.37%
Skin irritation - 0.8014 80.14%
Skin corrosion - 0.9396 93.96%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6748 67.48%
Micronuclear + 0.6000 60.00%
Hepatotoxicity - 0.5448 54.48%
skin sensitisation - 0.9081 90.81%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.6772 67.72%
Acute Oral Toxicity (c) III 0.7063 70.63%
Estrogen receptor binding + 0.8169 81.69%
Androgen receptor binding + 0.6549 65.49%
Thyroid receptor binding + 0.5282 52.82%
Glucocorticoid receptor binding + 0.5973 59.73%
Aromatase binding + 0.6448 64.48%
PPAR gamma + 0.7819 78.19%
Honey bee toxicity - 0.8717 87.17%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.7004 70.04%

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 99.82% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 97.77% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.93% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.17% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 92.87% 83.82%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.02% 99.17%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.60% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.07% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.51% 99.23%
CHEMBL2179 P04062 Beta-glucocerebrosidase 87.87% 85.31%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.44% 90.08%
CHEMBL2535 P11166 Glucose transporter 87.09% 98.75%
CHEMBL220 P22303 Acetylcholinesterase 86.61% 94.45%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 85.74% 92.67%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.81% 96.47%
CHEMBL2996 Q05655 Protein kinase C delta 84.80% 97.79%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.21% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.87% 94.45%
CHEMBL3492 P49721 Proteasome Macropain subunit 82.70% 90.24%
CHEMBL1937 Q92769 Histone deacetylase 2 81.85% 94.75%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.67% 97.29%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.07% 100.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 80.93% 97.23%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 80.85% 90.24%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.35% 100.00%
CHEMBL1255126 O15151 Protein Mdm4 80.27% 90.20%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.10% 96.90%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.09% 90.71%

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 139590160
LOTUS LTS0158953
wikiData Q105313259