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Histatin 5

CAT: 0804-HY-P0273Size: 1 EachDry Ice: NoHazardous: No
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Description
Histatin 5 inhibits the activity of the host matrix metalloproteinases MMP-2 and MMP-9 with IC50s of 0.57 and 0.25 μM, respectively.
CAS Number
115966-68-2
UNSPSC
12352209
Target
MMP
Type
Peptides
Related Pathways
Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/Histatin_5.html
Solubility
H2O
Smiles
O=C(N[C@@H](CO)C(N[C@@H](CC1=CNC=N1)C(N[C@@H](C)C(N[C@@H](CCCCN)C(N[C@@H](CCCNC(N)=N)C(N[C@@H](CC2=CNC=N2)C(N[C@@H](CC3=CNC=N3)C(NCC(N[C@@H](CC4=CC=C(C=C4)O)C(N[C@@H](CCCCN)C(N[C@@H](CCCNC(N)=N)C(N[C@@H](CCCCN)C(N[C@@H](CC5=CC=CC=C5)C(N[C@@H](CC6=CNC=N6)C(N[C@@H](CCC(O)=O)C(N[C@@H](CCCCN)C(N[C@@H](CC7=CNC=N7)C(N[C@@H](CC8=CNC=N8)C(N[C@@H](CO)C(N[C@@H](CC9=CNC=N9)C(N[C@@H](CCCNC(N)=N)C(NCC(N[C@@H](CC%10=CC=C(C=C%10)O)C(O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)[C@H](CC(O)=O)N
Molecular Formula
C133H195N51O33
Molecular Weight
3036.29
References & Citations
[1]Gusman H, et al. Salivary histatin 5 is an inhibitor of both host and bacterial enzymes implicated in periodontaldisease. Infect Immun. 2001 Mar;69 (3) :1402-8.|[2]Helmerhorst EJ, et al. The human salivary peptide histatin 5 exerts its antifungal activity through the formation ofreactive oxygen species. Proc Natl Acad Sci U S A. 2001 Dec 4;98 (25) :14637-42.
Shipping Conditions
Room temperature
Scientific Category
Peptides
Clinical Information
No Development Reported

Chemical Information

Dshakrhhgykrkfhekhhshrgy
CAS Number115966-68-2
PubChem CID16132417
IUPAC Name(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
Molecular FormulaC133H195N51O33
Molecular Weight3036.3
XLogP-18.7
Topological Polar Surface Area1380
Hydrogen Bond Donor Count51
Hydrogen Bond Acceptor Count48
Rotatable Bond Count105
Heavy Atom Count217
Formal Charge0
Complexity6770
SMILES
C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)NCC(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CC5=CN=CN5)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC6=CN=CN6)C(=O)N[C@@H](CC7=CN=CN7)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC8=CN=CN8)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC9=CC=C(C=C9)O)C(=O)O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C133H195N51O33/c1-71(164-120(206)96(46-76-54-146-65-158-76)181-128(214)103(62-185)183-110(196)84(138)52-108(193)194)109(195)167-86(18-5-9-35-134)113(199)172-91(24-15-41-154-133(143)144)118(204)178-99(49-79-57-149-68-161-79)125(211)176-95(45-75-53-145-64-157-75)112(198)156-60-105(189)165-93(43-73-25-29-82(187)30-26-73)121(207)173-87(19-6-10-36-135)114(200)171-90(23-14-40-153-132(141)142)115(201)169-88(20-7-11-37-136)116(202)175-94(42-72-16-3-2-4-17-72)122(208)179-97(47-77-55-147-66-159-77)124(210)174-92(33-34-107(191)192)119(205)170-89(21-8-12-38-137)117(203)177-100(50-80-58-150-69-162-80)126(212)180-101(51-81-59-151-70-163-81)127(213)184-104(63-186)129(215)182-98(48-78-56-148-67-160-78)123(209)168-85(22-13-39-152-131(139)140)111(197)155-61-106(190)166-102(130(216)217)44-74-27-31-83(188)32-28-74/h2-4,16-17,25-32,53-59,64-71,84-104,185-188H,5-15,18-24,33-52,60-63,134-138H2,1H3,(H,145,157)(H,146,158)(H,147,159)(H,148,160)(H,149,161)(H,150,162)(H,151,163)(H,155,197)(H,156,198)(H,164,206)(H,165,189)(H,166,190)(H,167,195)(H,168,209)(H,169,201)(H,170,205)(H,171,200)(H,172,199)(H,173,207)(H,174,210)(H,175,202)(H,176,211)(H,177,203)(H,178,204)(H,179,208)(H,180,212)(H,181,214)(H,182,215)(H,183,196)(H,184,213)(H,191,192)(H,193,194)(H,216,217)(H4,139,140,152)(H4,141,142,153)(H4,143,144,154)/t71-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-/m0/s1
InChIKey
KSXBMTJGDUPBBN-VPKNIDFUSA-N
Chemical Structure
2D Structure
2D structure of Dshakrhhgykrkfhekhhshrgy
CAS: 115966-68-2
CID: 16132417
Formula: C133H195N51O33
MW: 3036.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight3036.3
XLogP3-18.7
Hydrogen Bond Donor Count51
Hydrogen Bond Acceptor Count48
Rotatable Bond Count105
Exact Mass3035.5181927
Monoisotopic Mass3034.5148379
Topological Polar Surface Area1380 Ų
Heavy Atom Count217
Formal Charge0
Complexity6770
Isotope Atom Count0
Defined Atom Stereocenter Count22
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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