Cycloviolin A
AlkaPlorer ID: AK322616
Synonym: None
IUPAC Name: (1R,7S,12S,15R,18S,21S,24S,30S,33R,36S,39S,42S,45S,48S,54R,57S,60R,63S,66S,69S,72S,75S,78S,81S,84S,90S,93S,99S)-63,69-bis(4-aminobutyl)-21-benzyl-24,36,48,93-tetrakis[(2S)-butan-2-yl]-81-(3-carbamimidamidopropyl)-a,2,5,10,13,16,19,22,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91-nonacosahydroxy-66,84-bis(2-hydroxy-2-iminoethyl)-12,39,57-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-42,45-dimethyl-25,94-dioxo-18,72,90-tri(propan-2-yl)-3a,4a,7a,8a,11a,12a-hexathia-1a,3,6,11,14,17,20,23,26,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95-hentriacontazahexacyclo[52.47.4.415,60.433,75.026,30.095,99]tridecahecta-a(1a),2,5,10,13,16,19,22,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91-nonacosaene-7-carboxylic acid
Structure
SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](C(C)C)N=C(O)[C@@H]2CSSC[C@@H]3N=C(O)[C@H](CO)N=C(O)[C@@H]4CSSC[C@H](N=C(O)[C@@H]5CCCN5C(=O)[C@H]([C@@H](C)CC)N=C(O)[C@H](C(C)C)N=C(O)CN=C(O)[C@H](CC(=N)O)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CC5=CC=C(O)C=C5)N=C(O)[C@@H](CSSC[C@H](N=C(O)[C@@H]5CCCN5C1=O)C(O)=N[C@@H]([C@@H](C)CC)C(O)=N[C@@H](CO)C(O)=N[C@@H](C)C(O)=N[C@@H](C)C(O)=N[C@@H]([C@@H](C)CC)C(O)=NCC(O)=N4)N=C(O)[C@H](C(C)C)N=C(O)[C@H](CCCCN)N=C(O)[C@H](CC(=N)O)N=C(O)[C@H](CCCCN)N=C3O)C(O)=NCC(O)=N[C@H](C(=O)O)CCC(O)=N[C@@H](CO)C(O)=N2
InChI: InChI=1S/C137H216N38O39S6/c1-17-68(11)105-129(206)147-54-100(184)152-89-60-216-215-59-88-112(189)146-53-99(183)150-80(136(213)214)42-43-98(182)151-85(56-176)120(197)163-92-63-219-217-61-90(162-121(198)87(58-178)160-122(89)199)123(200)155-77(33-24-26-44-138)113(190)158-84(52-97(141)181)117(194)153-78(34-25-27-45-139)115(192)168-104(67(9)10)131(208)166-91(124(201)156-81(50-75-38-40-76(179)41-39-75)116(193)154-79(35-28-46-144-137(142)143)114(191)157-83(51-96(140)180)111(188)145-55-101(185)167-102(65(5)6)132(209)173-108(71(14)20-4)135(212)175-48-29-36-94(175)127(204)164-88)62-218-220-64-93(126(203)171-106(69(12)18-2)133(210)161-86(57-177)119(196)149-72(15)109(186)148-73(16)110(187)170-105)165-128(205)95-37-30-47-174(95)134(211)107(70(13)19-3)172-118(195)82(49-74-31-22-21-23-32-74)159-130(207)103(66(7)8)169-125(92)202/h21-23,31-32,38-41,65-73,77-95,102-108,176-179H,17-20,24-30,33-37,42-64,138-139H2,1-16H3,(H2,140,180)(H2,141,181)(H,145,188)(H,146,189)(H,147,206)(H,148,186)(H,149,196)(H,150,183)(H,151,182)(H,152,184)(H,153,194)(H,154,193)(H,155,200)(H,156,201)(H,157,191)(H,158,190)(H,159,207)(H,160,199)(H,161,210)(H,162,198)(H,163,197)(H,164,204)(H,165,205)(H,166,208)(H,167,185)(H,168,192)(H,169,202)(H,170,187)(H,171,203)(H,172,195)(H,173,209)(H,213,214)(H4,142,143,144)/t68-,69-,70-,71-,72-,73-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91+,92-,93-,94-,95-,102-,103-,104-,105-,106-,107-,108-/m0/s1
InChIKey: WVDDKBIDSUUCLT-AWZLLTDASA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Palicourea condensata | Palicourea | Rubiaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 3211.8639999999923
TPSA？: 1306.05
MolLogP？: 14.086009999999971
Number of H-Donors: 43
Number of H-Acceptors: 47
RingCount: 8
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | EC50 | 50.0 | nM | 10.1021/np000372l |