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Dermaseptin-S3

CAT: 0931-T80311-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T80311-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
151896-14-9
Target
Antifungal, Others
Related Pathways
Microbiology/Virology, Others
Bioactivity
Dermaseptin-S3 is an antimicrobial peptide derived from frog skin, exhibiting activity against filamentous fungi [1].
Smiles
C([C@@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(NCC(N[C@H](C(NCC(N[C@H](C(N[C@H](C(N[C@H](C(NCC(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(NCC(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(NCC(N[C@H](C(N[C@H](C(N[C@H](C(O)=O)CO)=O)CCC(O)=O)=O)C)=O)=O)[C@H](C)C)=O)CC(C)C)=O)CCCCN)=O)CCCCN)=O)[C@H](C)C)=O)C)=O)=O)CC(C)C)=O)C)=O)C)=O)CCCCN)=O)=O)C)=O)CC(C)C)=O)CCCCN)=O)=O)[C@H](CC)C)=O)=O)CCCCN)=O)CC(C)C)=O)CCSC)=O)CC(N)=O)=O)CCCCN)=O)NC([C@@H](NC([C@H](C)N)=O)CC(C)C)=O)C=1C=2C(NC1)=CC=CC2
Molecular Formula
C138H240N38O35S
Molecular Weight
3023.68
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Dermaseptin s3
CAS Number151896-14-9
PubChem CID16130877
IUPAC Name(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S,3S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-5-oxopentanoic acid
Molecular FormulaC138H240N38O35S
Molecular Weight3023.7
XLogP-6.9
Topological Polar Surface Area1210
Hydrogen Bond Donor Count41
Hydrogen Bond Acceptor Count43
Rotatable Bond Count108
Heavy Atom Count212
Formal Charge0
Complexity6610
SMILES
CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N
InChI
InChI=1S/C138H240N38O35S/c1-24-78(16)113(174-109(183)69-149-120(192)88(41-27-33-50-139)161-130(202)99(60-74(8)9)169-128(200)95(49-56-212-23)164-133(205)102(63-104(146)178)172-126(198)92(45-31-37-54-143)163-132(204)101(62-85-64-147-87-40-26-25-39-86(85)87)171-131(203)98(59-73(6)7)166-114(186)79(17)145)136(208)152-68-108(182)159-90(43-29-35-52-141)123(195)168-97(58-72(4)5)129(201)156-80(18)115(187)148-67-107(181)158-89(42-28-34-51-140)122(194)157-83(21)116(188)155-84(22)118(190)167-96(57-71(2)3)121(193)150-65-105(179)154-82(20)119(191)175-112(77(14)15)137(209)165-93(46-32-38-55-144)124(196)162-91(44-30-36-53-142)125(197)170-100(61-75(10)11)134(206)176-111(76(12)13)135(207)151-66-106(180)153-81(19)117(189)160-94(47-48-110(184)185)127(199)173-103(70-177)138(210)211/h25-26,39-40,64,71-84,88-103,111-113,147,177H,24,27-38,41-63,65-70,139-145H2,1-23H3,(H2,146,178)(H,148,187)(H,149,192)(H,150,193)(H,151,207)(H,152,208)(H,153,180)(H,154,179)(H,155,188)(H,156,201)(H,157,194)(H,158,181)(H,159,182)(H,160,189)(H,161,202)(H,162,196)(H,163,204)(H,164,205)(H,165,209)(H,166,186)(H,167,190)(H,168,195)(H,169,200)(H,170,197)(H,171,203)(H,172,198)(H,173,199)(H,174,183)(H,175,191)(H,176,206)(H,184,185)(H,210,211)/t78-,79-,80-,81-,82-,83-,84-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,111-,112-,113-/m0/s1
InChIKey
JMDHYIZTABXVCB-XFFQOKCDSA-N
Chemical Structure
2D Structure
2D structure of Dermaseptin s3
CAS: 151896-14-9
CID: 16130877
Formula: C138H240N38O35S
MW: 3023.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight3023.7
XLogP3-6.9
Hydrogen Bond Donor Count41
Hydrogen Bond Acceptor Count43
Rotatable Bond Count108
Exact Mass3022.7922575
Monoisotopic Mass3021.7889027
Topological Polar Surface Area1210 Ų
Heavy Atom Count212
Formal Charge0
Complexity6610
Isotope Atom Count0
Defined Atom Stereocenter Count26
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
HY-P5590Dermaseptin-S3
MBS3848473-01Dermaseptin
HY-P5583Dermaseptin-B9
HY-P5593Dermaseptin-S2
MBS5824231Dermaseptin-B4
MBS5821967Dermaseptin-S5
MBS5789451Dermaseptin acetate
HY-P0263RDermaseptin (Standard)

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