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Pneumocandin A2

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 27677c39-7889-47e2-bbc0-3c8e16aa8f99
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]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-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/C51H82N8O15/c1-6-27(2)22-28(3)14-11-9-7-8-10-12-16-38(65)54-34-15-13-21-53-49(72)42-43(66)29(4)25-59(42)51(74)40(36(63)24-37(52)64)56-48(71)41(45(68)44(67)31-17-19-32(61)20-18-31)57-47(70)35-23-33(62)26-58(35)50(73)39(30(5)60)55-46(34)69/h17-20,27-30,33-36,39-45,60-63,66-68H,6-16,21-26H2,1-5H3,(H2,52,64)(H,53,72)(H,54,65)(H,55,69)(H,56,71)(H,57,70)/t27-,28+,29-,30+,33+,34+,35-,36+,39-,40-,41-,42-,43-,44-,45-/m0/s1
InChI Key RTMQLLLPNLXDSP-YHZXBQRISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C51H82N8O15
Molecular Weight 1047.20 g/mol
Exact Mass 1046.58996394 g/mol
Topological Polar Surface Area (TPSA) 371.00 Ų
XlogP 2.40
Atomic LogP (AlogP) -1.38
H-Bond Acceptor 15
H-Bond Donor 13
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Pneumocandin A2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6807 68.07%
Caco-2 - 0.8627 86.27%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Lysosomes 0.3369 33.69%
OATP2B1 inhibitior - 0.8617 86.17%
OATP1B1 inhibitior + 0.8155 81.55%
OATP1B3 inhibitior + 0.9235 92.35%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9327 93.27%
P-glycoprotein inhibitior + 0.7391 73.91%
P-glycoprotein substrate + 0.8816 88.16%
CYP3A4 substrate + 0.7300 73.00%
CYP2C9 substrate - 0.6085 60.85%
CYP2D6 substrate - 0.7895 78.95%
CYP3A4 inhibition - 0.9139 91.39%
CYP2C9 inhibition - 0.9447 94.47%
CYP2C19 inhibition - 0.9232 92.32%
CYP2D6 inhibition - 0.8874 88.74%
CYP1A2 inhibition - 0.9593 95.93%
CYP2C8 inhibition + 0.8207 82.07%
CYP inhibitory promiscuity - 0.9791 97.91%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6283 62.83%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.8987 89.87%
Skin irritation - 0.7739 77.39%
Skin corrosion - 0.9259 92.59%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6414 64.14%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.6875 68.75%
skin sensitisation - 0.8807 88.07%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.6379 63.79%
Acute Oral Toxicity (c) III 0.6420 64.20%
Estrogen receptor binding + 0.7866 78.66%
Androgen receptor binding + 0.7182 71.82%
Thyroid receptor binding + 0.5525 55.25%
Glucocorticoid receptor binding + 0.6236 62.36%
Aromatase binding + 0.5992 59.92%
PPAR gamma + 0.7866 78.66%
Honey bee toxicity - 0.7293 72.93%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.6771 67.71%

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 99.74% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.42% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 98.83% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.80% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 97.76% 97.79%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 96.05% 90.71%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 95.93% 95.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.86% 90.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.61% 99.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.38% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.36% 94.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.97% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.49% 93.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.06% 85.14%
CHEMBL226 P30542 Adenosine A1 receptor 89.78% 95.93%
CHEMBL204 P00734 Thrombin 89.17% 96.01%
CHEMBL255 P29275 Adenosine A2b receptor 88.91% 98.59%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.43% 96.61%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 87.36% 89.62%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 87.10% 96.11%
CHEMBL5255 O00206 Toll-like receptor 4 87.07% 92.50%
CHEMBL2514 O95665 Neurotensin receptor 2 85.96% 100.00%
CHEMBL299 P17252 Protein kinase C alpha 84.55% 98.03%
CHEMBL1075317 P61964 WD repeat-containing protein 5 84.27% 96.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.24% 95.89%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 83.93% 97.03%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 83.44% 97.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.42% 89.00%
CHEMBL220 P22303 Acetylcholinesterase 83.35% 94.45%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.04% 94.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 82.71% 83.10%
CHEMBL3384 Q16512 Protein kinase N1 82.64% 80.71%
CHEMBL2535 P11166 Glucose transporter 81.98% 98.75%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.60% 96.47%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.44% 91.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.35% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.30% 95.56%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.18% 90.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.62% 99.23%
CHEMBL256 P0DMS8 Adenosine A3 receptor 80.41% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.16% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.04% 93.00%

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 139586170
LOTUS LTS0211216
wikiData Q77500581