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Amphotericin 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 d58ac443-11ac-4144-ae02-41cd7c9a5a6b
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name (1R,3S,5R,6R,9R,11R,15S,16R,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-1,3,5,6,9,11,17,37-octahydroxy-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) CC1C=CC=CCCC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O
SMILES (Isomeric) C[C@H]1/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O
InChI InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1
InChI Key QGGFZZLFKABGNL-MOISJGEISA-N
Popularity 19 references in papers

Physical and Chemical Properties

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Molecular Formula C47H75NO17
Molecular Weight 926.10 g/mol
Exact Mass 925.50349992 g/mol
Topological Polar Surface Area (TPSA) 320.00 Ų
XlogP -0.20

Synonyms

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1405-32-9
6KQ75HL677
DTXSID201317288
RefChem:915764
DTXCID601747108
(4E,6E,8E,10E,14E,16E)-3-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo(33.3.1)nonatriaconta-4,6,8,10,14,16-hexaene-38-carboxylic acid
(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(((2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid
(1R,3S,5R,6R,9R,11R,15S,16R,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-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid
UNII-6KQ75HL677
CHEMBL6067646
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Amphotericin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

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 98.18% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 98.00% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.96% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.47% 86.33%
CHEMBL2581 P07339 Cathepsin D 91.11% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 89.94% 95.93%
CHEMBL4208 P20618 Proteasome component C5 89.20% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.67% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.41% 97.25%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.97% 97.36%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.21% 93.56%
CHEMBL221 P23219 Cyclooxygenase-1 84.72% 90.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.05% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.04% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.03% 99.23%
CHEMBL1951 P21397 Monoamine oxidase A 82.90% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.61% 89.00%
CHEMBL3572 P11597 Cholesteryl ester transfer protein 82.21% 92.67%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.17% 96.61%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.15% 91.07%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.05% 100.00%

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 10440839
LOTUS LTS0073980
wikiData Q27265062