Cycloviolin B
AlkaPlorer ID: AK159402
Synonym: None
IUPAC Name: 3-[(1R,7S,10S,13R,16S,19S,22S,28S,31R,34S,37S,40S,46R,49S,52R,55S,58S,61S,64S,67R,70S,73S,76S,82S,85S)-73-(4-aminobutyl)-76-(2-amino-2-oxoethyl)-64-(3-amino-3-oxopropyl)-34,70-dibenzyl-37,49,55,82-tetrakis[(1R)-1-hydroxyethyl]-10,58,61-tris(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-85-methyl-22-(2-methylpropyl)-2,5,8,11,14,17,20,23,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86-octacosaoxo-19,40-di(propan-2-yl)-89,90,93,94,97,98-hexathia-3,6,9,12,15,18,21,24,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87-octacosazapentacyclo[44.41.4.413,52.431,67.024,28]nonanonacontan-7-yl]propanoic acid
Structure
SMILES: CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]5CCCN5C1=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N4)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC3=O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N2
InChI: InChI=1S/C120H177N31O40S6/c1-54(2)37-73-120(191)151-36-20-26-83(151)113(184)143-81-52-196-194-50-79-108(179)132-69(38-62-21-14-12-15-22-62)102(173)130-66(25-18-19-35-121)99(170)135-72(41-85(123)161)97(168)124-44-88(164)145-92(58(8)155)116(187)127-57(7)96(167)140-77-48-192-193-49-78(129-87(163)43-126-114(185)90(55(3)4)147-119(190)95(61(11)158)148-104(175)70(133-110(81)181)39-63-23-16-13-17-24-63)111(182)149-94(60(10)157)118(189)144-82(112(183)150-93(59(9)156)117(188)139-76(47-154)106(177)138-74(45-152)105(176)131-68(101(172)141-79)31-33-84(122)160)53-197-195-51-80(142-107(178)75(46-153)137-100(171)67(32-34-89(165)166)128-86(162)42-125-98(77)169)109(180)134-71(40-64-27-29-65(159)30-28-64)103(174)146-91(56(5)6)115(186)136-73/h12-17,21-24,27-30,54-61,66-83,90-95,152-159H,18-20,25-26,31-53,121H2,1-11H3,(H2,122,160)(H2,123,161)(H,124,168)(H,125,169)(H,126,185)(H,127,187)(H,128,162)(H,129,163)(H,130,173)(H,131,176)(H,132,179)(H,133,181)(H,134,180)(H,135,170)(H,136,186)(H,137,171)(H,138,177)(H,139,188)(H,140,167)(H,141,172)(H,142,178)(H,143,184)(H,144,189)(H,145,164)(H,146,174)(H,147,190)(H,148,175)(H,149,182)(H,150,183)(H,165,166)/t57-,58+,59+,60+,61+,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,90-,91-,92-,93-,94-,95-/m0/s1
InChIKey: HLXPUKTVQPHDNH-JIQJZISXSA-N
Reference
A Novel Anti-HIV Macrocyclic Peptide from <i>Palicourea </i><i>c</i><i>ondensata</i>
PubChem CID: 162818800
LOTUS: LTS0001168
NPASS: NPC477637
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Palicourea condensata | Palicourea | Rubiaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 2886.3149999999937
TPSA？: 1117.35
MolLogP？: -15.393699999999972
Number of H-Donors: 39
Number of H-Acceptors: 46
RingCount: 9
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 |
| Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | EC50 | 130.0 | nM | 10.1021/np1000413 |
| Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | IC50 | 560.0 | nM | 10.1021/np1000413 |