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Circulin F

AlkaPlorer ID: AK159397

Synonym: None

IUPAC Name: 3-[(1R,4S,7S,13R,16S,22S,25S,28S,31S,34R,37S,40S,43S,46S,49R,52S,55R,61S,64S,67S,70S,73S,76R,79S,85S,88S,91S)-40,46-bis(4-aminobutyl)-22,61,73,85-tetrakis[(2S)-butan-2-yl]-28-(3-carbamimidamidopropyl)-3,6,9,12,15,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,87,90,93-heptacosahydroxy-43-(2-hydroxy-2-iminoethyl)-4,52,70-tris(hydroxymethyl)-31-[(4-hydroxyphenyl)methyl]-88-(1H-indol-3-ylmethyl)-25,64,67-trimethyl-21,84-dioxo-37,91-di(propan-2-yl)-a,3a,4a,95,96,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,83,86,89,92-nonacosazahexacyclo[47.44.4.413,55.434,76.016,20.079,83]pentahecta-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,86,89,92-heptacosaen-7-yl]propanoic acid

Structure

SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@H](C)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CC2=CC=C(O)C=C2)N=C(O)[C@@H]2CSSC[C@@H]3N=C(O)[C@@H]4CCCN4C(=O)[C@H]([C@@H](C)CC)N=C(O)[C@H](CC4=CNC5=CC=CC=C45)N=C(O)[C@H](C(C)C)N=C(O)[C@@H]4CSSC[C@H](N=C(O)[C@H](CO)N=C(O)[C@H](CSSC[C@H](N=C(O)[C@@H]5CCCN5C1=O)C(O)=NCC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CO)C(O)=N4)N=C(O)CN=C(O)[C@H]([C@@H](C)CC)N=C(O)[C@H](C)N=C(O)[C@H](C)N=C(O)[C@H](CO)N=C(O)[C@H]([C@@H](C)CC)N=C3O)C(O)=N[C@@H](CCCCN)C(O)=N[C@@H](CC(=N)O)C(O)=N[C@@H](CCCCN)C(O)=N[C@@H](C(C)C)C(O)=N2

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InChI: InChI=1S/C131H204N36O36S6/c1-16-64(9)100-125(198)140-52-96(174)145-87-57-205-204-56-86-107(180)139-51-95(173)144-79(40-41-97(175)176)110(183)152-84(54-169)116(189)156-90-60-208-206-58-88(155-117(190)85(55-170)153-118(87)191)119(192)148-76(31-22-24-42-132)109(182)150-82(49-94(134)172)113(186)146-77(32-23-25-43-133)111(184)160-99(63(7)8)127(200)159-89(120(193)149-80(47-71-36-38-73(171)39-37-71)112(185)147-78(33-26-44-137-131(135)136)108(181)142-70(15)106(179)164-102(66(11)18-3)129(202)166-45-27-34-92(166)123(196)157-86)59-207-209-61-91(122(195)163-101(65(10)17-2)128(201)154-83(53-168)115(188)143-68(13)104(177)141-69(14)105(178)162-100)158-124(197)93-35-28-46-167(93)130(203)103(67(12)19-4)165-114(187)81(151-126(199)98(62(5)6)161-121(90)194)48-72-50-138-75-30-21-20-29-74(72)75/h20-21,29-30,36-39,50,62-70,76-93,98-103,138,168-171H,16-19,22-28,31-35,40-49,51-61,132-133H2,1-15H3,(H2,134,172)(H,139,180)(H,140,198)(H,141,177)(H,142,181)(H,143,188)(H,144,173)(H,145,174)(H,146,186)(H,147,185)(H,148,192)(H,149,193)(H,150,182)(H,151,199)(H,152,183)(H,153,191)(H,154,201)(H,155,190)(H,156,189)(H,157,196)(H,158,197)(H,159,200)(H,160,184)(H,161,194)(H,162,178)(H,163,195)(H,164,179)(H,165,187)(H,175,176)(H4,135,136,137)/t64-,65-,66-,67-,68-,69-,70-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,98-,99-,100-,101-,102-,103-/m0/s1

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InChIKey: GKMYQVYOZWLZEC-SOLBYISXSA-N

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Properties Information

Molecule Weight: 3051.690999999993

TPSA？: 1212.5800000000002

MolLogP？: 13.72423999999997

Number of H-Donors: 40

Number of H-Acceptors: 44

RingCount: 10

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC50 40.0 nM 10.1021/np0103362
Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC50 40.0 nM 10.1021/np1000413
Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC50 50.0 nM 10.1021/np000372l
Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC50 50.0 nM 10.1021/np990432r
Human immunodeficiency virus 1 Human immunodeficiency virus 1 IC50 500.0 nM 10.1021/np1000413

Metabolism Information