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Benanomicin A

CAT: 0804-HY-N12260Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N12260Size:1 mg
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Description
Benanomicin A is a microbial metabolite and can be isolated from Actinomycetes.Benanomicin has antifungal activitya and inhibits HIV-1 viral infection in MT-4 cells[1][2].
CAS Number
116249-65-1
UNSPSC
12352005
Target
Bacterial; HIV
Type
Natural Products
Related Pathways
Anti-infection
Applications
COVID-19-anti-virus
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/benanomicin-a.html
Smiles
OC1=C2C3=C(O)C(C(C4=CC(OC)=CC(O)=C4C5=O)=O)=C5C=C3[C@@H]([C@H](C2=CC(C)=C1C(N[C@H](C)C(O)=O)=O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O
Molecular Formula
C39H41NO19
Molecular Weight
827.74
References & Citations
[1]Takeuchi T, et al. New antifungal antibiotics, benanomicins A and B from an actinomycete. J Antibiot (Tokyo) . 1988 Jun;41 (6) :807-11. |[2]Kondo S, et al. Antifungal and antiviral activities of benanomicins and their analogues. J Antibiot (Tokyo) . 1991;44 (11) :1228-1236.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Benanomicin A

(2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid has been reported in Actinomadura with data available.

CAS Number116249-65-1
PubChem CID5464367
IUPAC Name(2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
Molecular FormulaC39H41NO19
Molecular Weight827.7
XLogP0.1
Topological Polar Surface Area329
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count19
Rotatable Bond Count8
Heavy Atom Count59
Formal Charge0
Complexity1590
SMILES
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)N[C@H](C)C(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O
InChI
InChI=1S/C39H41NO19/c1-10-5-17-23(30(48)20(10)36(52)40-11(2)37(53)54)22-15(8-16-24(31(22)49)27(45)14-6-13(55-4)7-18(41)21(14)26(16)44)28(46)34(17)58-39-33(51)35(25(43)12(3)57-39)59-38-32(50)29(47)19(42)9-56-38/h5-8,11-12,19,25,28-29,32-35,38-39,41-43,46-51H,9H2,1-4H3,(H,40,52)(H,53,54)/t11-,12-,19-,25+,28+,29+,32-,33-,34+,35+,38+,39+/m1/s1
InChIKey
GOYUMGXIFMGKFN-NUVDETJMSA-N
Chemical Structure
2D Structure
2D structure of Benanomicin A
CAS: 116249-65-1
CID: 5464367
Formula: C39H41NO19
MW: 827.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight827.7
XLogP30.1
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count19
Rotatable Bond Count8
Exact Mass827.22727808
Monoisotopic Mass827.22727808
Topological Polar Surface Area329 Ų
Heavy Atom Count59
Formal Charge0
Complexity1590
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19190484Benanomicin A
TN7517-01Benanomicin B
MBS5798572Benanomicin B (formate)

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