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Nystatin A3

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 5b3e90c1-abd7-4711-8fe0-353d9a5e5a17
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name (1S,3R,4R,7R,9R,11R,15S,16S,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,37-heptahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C53H85NO20/c1-29-18-16-14-12-10-8-6-7-9-11-13-15-17-19-37(72-52-49(65)46(54)48(64)33(5)71-52)25-42-45(51(66)67)41(61)28-53(68,74-42)27-40(60)38(58)21-20-34(55)22-35(56)23-36(57)24-43(62)69-31(3)30(2)50(29)73-44-26-39(59)47(63)32(4)70-44/h6-7,9,11-19,29-42,44-50,52,55-61,63-65,68H,8,10,20-28,54H2,1-5H3,(H,66,67)/b7-6+,11-9+,14-12+,15-13+,18-16+,19-17+/t29-,30-,31-,32-,33+,34+,35+,36+,37-,38+,39+,40+,41-,42-,44?,45+,46-,47-,48+,49-,50+,52-,53+/m0/s1
InChI Key IKYMLQOHQLVORI-PLAPNZKPSA-N
Popularity 3,440 references in papers

Physical and Chemical Properties

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Molecular Formula C53H85NO20
Molecular Weight 1056.20 g/mol
Exact Mass 1055.56649410 g/mol
Topological Polar Surface Area (TPSA) 358.00 Ų
XlogP -0.30
Atomic LogP (AlogP) 0.82
H-Bond Acceptor 20
H-Bond Donor 13
Rotatable Bonds 5

Synonyms

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62997-67-5
UNII-ZGT9EY838C
ZGT9EY838C
SCHEMBL8500400
CHEBI:31927
LMPK06000005
PD171930
PD171931
Q27114726
(1S,3R,4R,7R,9R,11R,15S,16S,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,37-heptahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Nystatin A3

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9659 96.59%
Caco-2 - 0.8658 86.58%
Blood Brain Barrier - 1.0000 100.00%
Human oral bioavailability - 0.9286 92.86%
Subcellular localzation Mitochondria 0.4007 40.07%
OATP2B1 inhibitior - 0.8659 86.59%
OATP1B1 inhibitior - 0.5776 57.76%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9559 95.59%
P-glycoprotein inhibitior + 0.7376 73.76%
P-glycoprotein substrate + 0.7814 78.14%
CYP3A4 substrate + 0.7135 71.35%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8718 87.18%
CYP3A4 inhibition - 0.9381 93.81%
CYP2C9 inhibition - 0.9410 94.10%
CYP2C19 inhibition - 0.9210 92.10%
CYP2D6 inhibition - 0.9444 94.44%
CYP1A2 inhibition - 0.9046 90.46%
CYP2C8 inhibition + 0.9489 94.89%
CYP inhibitory promiscuity - 0.9840 98.40%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4873 48.73%
Eye corrosion - 0.9855 98.55%
Eye irritation - 0.9027 90.27%
Skin irritation - 0.7559 75.59%
Skin corrosion - 0.9189 91.89%
Ames mutagenesis - 0.7028 70.28%
Human Ether-a-go-go-Related Gene inhibition + 0.8492 84.92%
Micronuclear + 0.6200 62.00%
Hepatotoxicity - 0.6608 66.08%
skin sensitisation - 0.8667 86.67%
Respiratory toxicity + 0.9667 96.67%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity + 0.6496 64.96%
Acute Oral Toxicity (c) III 0.7227 72.27%
Estrogen receptor binding + 0.8338 83.38%
Androgen receptor binding - 0.7315 73.15%
Thyroid receptor binding + 0.6423 64.23%
Glucocorticoid receptor binding + 0.7864 78.64%
Aromatase binding - 0.6601 66.01%
PPAR gamma + 0.8145 81.45%
Honey bee toxicity - 0.6483 64.83%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity - 0.3827 38.27%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.28% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 98.28% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.22% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.31% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.50% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.76% 97.36%
CHEMBL226 P30542 Adenosine A1 receptor 85.68% 95.93%
CHEMBL2581 P07339 Cathepsin D 85.45% 98.95%
CHEMBL4208 P20618 Proteasome component C5 85.24% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.75% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.80% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.44% 97.33%
CHEMBL3572 P11597 Cholesteryl ester transfer protein 82.97% 92.67%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.59% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.44% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.19% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.07% 95.71%

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 11953998
LOTUS LTS0001947
wikiData Q27114726