Natural Product (NP) Details

General Information of the NP (ID: NP8888)
Name
Polymyxin B
Synonyms
polymyxin b; Polymixin B; POLUMYXIN B; BDBM50410807; DB00781; A807660; N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18R,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]; N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18R,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-15-(phenylmethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-y; N-[(2S)-4-azanyl-1-[[(2S,3R)-1-[[(2S)-4-azanyl-1-oxidanylidene-1-[[(3S,6S,9S,12S,15R,18R,21S)-6,9,18-tris(2-azanylethyl)-12-(2-methylpropyl)-3-[(1R)-1-oxidanylethyl]-2,5,8,11,14,17,20-heptakis(oxidanylidene)-15-(phenylmethyl)-1,4,7,10,13,16,19-heptazacycl
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Species Origin Bacillus polymyxa ...     Click to Show/Hide
Bacillus polymyxa
SuperKingdom: Bacteria
Phylum: Firmicutes
Class: Bacilli
Order: Bacillales
Family: Paenibacillaceae
Genus: Paenibacillus
Species: Bacillus polymyxa
Disease Urinary tract infection [ICD-11: GC08] Approved [1]
Structure
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2D MOL

3D MOL

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Formula
C56H98N16O13
PubChem CID
49800004
Canonical SMILES
CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)C(C)O
InChI
1S/C56H98N16O13/c1-7-32(4)13-11-12-16-44(75)63-36(17-23-57)51(80)72-46(34(6)74)56(85)68-39(20-26-60)48(77)67-41-22-28-62-55(84)45(33(5)73)71-52(81)40(21-27-61)65-47(76)37(18-24-58)66-53(82)42(29-31(2)3)69-54(83)43(30-35-14-9-8-10-15-35)70-49(78)38(19-25-59)64-50(41)79/h8-10,14-15,31-34,36-43,45-46,73-74H,7,11-13,16-30,57-61H2,1-6H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80)/t32?,33-,34-,36+,37+,38-,39+,40+,41+,42+,43-,45+,46+/m1/s1
InChIKey
WQVJHHACXVLGBL-BPJDFBQWSA-N
CAS Number
CAS 1404-26-8
Combinatorial Therapeutic Effect(s) Validated Clinically or Experimentally
    α. A List of Drug(s) Whose Efficacy can be Enhanced by This NP
          Mitotane      Adrenal cancer     Click to Show/Hide the Molecular Data of This Drug
                 Achieving Therapeutic Synergy     Click to Show/Hide
                    Representative Experiment Reporting the Effect of This Combination [2]
                    Detail(s)  Combination Info  click to show the detail info of this combination
                    In-vitro Model Acinetobacter baumannii ATCC 17978 Microorganism model Acinetobacter baumannii
Acinetobacter baumannii ATCC 19606 Microorganism model Acinetobacter baumannii
Acinetobacter baumannii FADDI-AB225 Microorganism model Acinetobacter baumannii
Acinetobacter baumannii FADDI-AB065 Microorganism model Acinetobacter baumannii
                    Experimental
                    Result(s)		 The disruption of the citric acid cycle and inhibition of nucleotide biogenesis are the key metabolic features associated with synergistic bacterial killing by the combination against polymyxin-susceptible and -resistant A. baumannii.
References
Reference 1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2012
Reference 2 Synergistic Killing of Polymyxin B in Combination With the Antineoplastic Drug Mitotane Against Polymyxin-Susceptible and -Resistant Acinetobacter baumannii: A Metabolomic Study. Front Pharmacol. 2018 Apr 16;9:359.
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