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Pneumocandin A4

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 e302042b-c8cc-452a-a9c7-2a461812abcf
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (10R,12S)-N-[(3S,6S,9S,11R,15S,18R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H82N8O13/c1-6-29(2)24-30(3)14-11-9-7-8-10-12-16-41(65)54-36-15-13-23-53-49(70)44-45(66)31(4)27-59(44)51(72)43(39(63)26-40(52)64)57-47(68)37(22-19-33-17-20-34(61)21-18-33)55-48(69)38-25-35(62)28-58(38)50(71)42(32(5)60)56-46(36)67/h17-18,20-21,29-32,35-39,42-45,60-63,66H,6-16,19,22-28H2,1-5H3,(H2,52,64)(H,53,70)(H,54,65)(H,55,69)(H,56,67)(H,57,68)/t29-,30+,31-,32+,35+,36+,37-,38-,39+,42-,43-,44-,45-/m0/s1
InChI Key XYZCJMODJVDCJD-YIYGVBKCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C51H82N8O13
Molecular Weight 1015.20 g/mol
Exact Mass 1014.60013470 g/mol
Topological Polar Surface Area (TPSA) 330.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 0.15
H-Bond Acceptor 13
H-Bond Donor 11
Rotatable Bonds 20

Synonyms

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(10R,12S)-N-[(3S,6S,9S,11R,15S,18R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
(10R,12S)-N-((3S,6S,9S,11R,15S,18R,24S,25S,26S)-3-((1R)-3-amino-1-hydroxy-3-oxopropyl)-11,25-dihydroxy-15-((1R)-1-hydroxyethyl)-6-(2-(4-hydroxyphenyl)ethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo(22.3.0.09,13)heptacosan-18-yl)-10,12-dimethyltetradecanamide
(10R,12S)-N-((3S,6S,9S,11R,15S,18R,24S,25S,26S)-5,8,11,17,23,25-Hexahydroxy-3-((1R)-1-hydroxy-2-(C-hydroxycarbonimidoyl)ethyl)-15-((1R)-1-hydroxyethyl)-6-(2-(4-hydroxyphenyl)ethyl)-26-methyl-2,14-dioxo-1,4,7,13,16,22-hexaazatricyclo(22.3.0.0,)heptacosa-4,7,16,22-tetraen-18-yl)-10,12-dimethyltetradecanimidate
(10R,12S)-N-[(3S,6S,9S,11R,15S,18R,24S,25S,26S)-5,8,11,17,23,25-Hexahydroxy-3-[(1R)-1-hydroxy-2-(C-hydroxycarbonimidoyl)ethyl]-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-26-methyl-2,14-dioxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0,]heptacosa-4,7,16,22-tetraen-18-yl]-10,12-dimethyltetradecanimidate
RefChem:174958
CHEBI:214403

2D Structure

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2D Structure of Pneumocandin A4

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7676 76.76%
Caco-2 - 0.8624 86.24%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.3790 37.90%
OATP2B1 inhibitior - 0.8610 86.10%
OATP1B1 inhibitior + 0.8216 82.16%
OATP1B3 inhibitior + 0.9248 92.48%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9332 93.32%
P-glycoprotein inhibitior + 0.7396 73.96%
P-glycoprotein substrate + 0.8909 89.09%
CYP3A4 substrate + 0.7354 73.54%
CYP2C9 substrate - 0.6095 60.95%
CYP2D6 substrate - 0.7762 77.62%
CYP3A4 inhibition - 0.9220 92.20%
CYP2C9 inhibition - 0.9410 94.10%
CYP2C19 inhibition - 0.9197 91.97%
CYP2D6 inhibition - 0.8637 86.37%
CYP1A2 inhibition - 0.9549 95.49%
CYP2C8 inhibition + 0.8105 81.05%
CYP inhibitory promiscuity - 0.9752 97.52%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6375 63.75%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.8992 89.92%
Skin irritation - 0.7828 78.28%
Skin corrosion - 0.9257 92.57%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3680 36.80%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8846 88.46%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.6679 66.79%
Acute Oral Toxicity (c) III 0.6217 62.17%
Estrogen receptor binding + 0.8045 80.45%
Androgen receptor binding + 0.7293 72.93%
Thyroid receptor binding + 0.5431 54.31%
Glucocorticoid receptor binding + 0.5975 59.75%
Aromatase binding + 0.6073 60.73%
PPAR gamma + 0.7749 77.49%
Honey bee toxicity - 0.7137 71.37%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.7325 73.25%

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 99.86% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.54% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 98.86% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.25% 91.11%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 96.98% 95.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 95.99% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 95.89% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.87% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.76% 99.17%
CHEMBL2996 Q05655 Protein kinase C delta 95.28% 97.79%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.37% 90.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.22% 97.25%
CHEMBL3437 Q16853 Amine oxidase, copper containing 93.43% 94.00%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 91.26% 97.03%
CHEMBL1075317 P61964 WD repeat-containing protein 5 91.11% 96.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.61% 82.69%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.50% 93.00%
CHEMBL255 P29275 Adenosine A2b receptor 88.98% 98.59%
CHEMBL226 P30542 Adenosine A1 receptor 88.62% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.50% 95.89%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.80% 92.86%
CHEMBL2514 O95665 Neurotensin receptor 2 87.77% 100.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 87.55% 94.66%
CHEMBL220 P22303 Acetylcholinesterase 86.95% 94.45%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 86.73% 97.64%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.46% 93.56%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 86.46% 97.23%
CHEMBL2535 P11166 Glucose transporter 84.84% 98.75%
CHEMBL5255 O00206 Toll-like receptor 4 84.53% 92.50%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.06% 98.05%
CHEMBL299 P17252 Protein kinase C alpha 83.84% 98.03%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 83.51% 96.11%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.70% 82.38%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.11% 96.47%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.01% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.77% 89.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.32% 92.88%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.17% 96.37%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.04% 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 139588477
LOTUS LTS0046049
wikiData Q105344752