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 Number	116249-65-1
PubChem CID	5464367
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 Formula	C39H41NO19
Molecular Weight	827.7
XLogP	0.1
Topological Polar Surface Area	329
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	19
Rotatable Bond Count	8
Heavy Atom Count	59
Formal Charge	0
Complexity	1590

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

CAS: 116249-65-1

CID: 5464367

Formula: C39H41NO19

MW: 827.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	827.7
XLogP3	0.1
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	19
Rotatable Bond Count	8
Exact Mass	827.22727808
Monoisotopic Mass	827.22727808
Topological Polar Surface Area	329 Å²
Heavy Atom Count	59
Formal Charge	0
Complexity	1590
Isotope Atom Count	0
Defined Atom Stereocenter Count	12
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
GTR19190484	Benanomicin A
TN7517-01	Benanomicin B
MBS5798572	Benanomicin B (formate)

Benanomicin A

Chemical Information

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