isocomplestatin
AlkaPlorer ID: AK007487
Synonym: 'Isocomplestatin', '', 'chloropeptin II', 'Sch 79235', 'WK 3419A', '(2R)-({(17R,20R,23R,26R,29S)-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-17-{(3,5-dichloro-4-hydroxyphenyl)(oxo)acetylamino}-37-hydroxy-28-methyl-18,21,24,27-tetraoxo-2-oxa-13,19,22,25,28-pentaazahexacyclo29.2.2.1(3,7).1(8,12).0(5,23).0(11,15)heptatriaconta-1(33),3(37),4,6,8(36),9,11,14,31,34-decaen-29-ylcarbonyl}amino)(4-hydroxyphenyl)acetic acid', 'Chloropeptin II', "alpha-(((8,13-bis(3,5-dichloro-4-hydroxyphenyl)-5-(((3,5-dichloro-4-hydroxyphenyl)oxoacetyl)amino)-2,4,5,6,7,8,9,10,10a,11,12,13,14,15,16,17-hexadecahydro-31-hydroxy-15-methyl-6,9,11,14-tetraoxo-18,21-etheno-1,27:23,26-dimethenopyrrolo(3',4':12,13)(1,4)diazacyclohexadecino(6,5-d)(1,7,10)oxadiazacyclohexadecin-16-yl)carbonyl)amino)-4-hydroxyphenylacetic acid", 'Complestatin'
IUPAC Name: (2S)-2-[[[(17R,20R,23R,26R,29S)-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-17-[[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetyl]amino]-18,21,24,37-tetrahydroxy-28-methyl-27-oxo-2-oxa-13,19,22,25,28-pentazahexacyclo[29.2.2.13,7.18,12.05,23.011,15]heptatriaconta-1(33),3,5,7(37),8(36),9,11,14,18,21,24,31,34-tridecaen-29-yl]-hydroxymethylidene]amino]-2-(4-hydroxyphenyl)acetic acid
Structure
SMILES: CN1C(=O)[C@@H](C2=CC(Cl)=C(O)C(Cl)=C2)N=C(O)[C@@H]2N=C(O)[C@@H](C3=CC(Cl)=C(O)C(Cl)=C3)N=C(O)[C@H](NC(=O)C(=O)C3=CC(Cl)=C(O)C(Cl)=C3)CC3=CNC4=CC(=CC=C34)C3=CC2=CC(=C3O)OC2=CC=C(C=C2)C[C@H]1C(O)=N[C@H](C(=O)O)C1=CC=C(O)C=C1
InChI: InChI=1S/C61H45Cl6N7O15/c1-74-44(56(82)73-49(61(87)88)25-4-7-32(75)8-5-25)12-24-2-9-33(10-3-24)89-45-22-27-13-35(51(45)77)26-6-11-34-31(23-68-42(34)20-26)21-43(69-59(85)50(76)30-18-40(66)54(80)41(67)19-30)55(81)70-47(28-14-36(62)52(78)37(63)15-28)57(83)71-46(27)58(84)72-48(60(74)86)29-16-38(64)53(79)39(65)17-29/h2-11,13-20,22-23,43-44,46-49,68,75,77-80H,12,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/t43-,44+,46-,47-,48-,49+/m1/s1
InChIKey: JJGZGELTZPACID-OZJJKODVSA-N
Reference
Chloropeptins I and II, novel inhibitors against gp120-CD4 binding from Streptomyces sp.
PubChem CID: 122361493
LOTUS: LTS0052578
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Streptomyces lavendulae | Streptomyces | Streptomycetaceae | Kitasatosporales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 1328.783
TPSA？: 360.31000000000006
MolLogP？: 12.558099999999984
Number of H-Donors: 12
Number of H-Acceptors: 14
RingCount: 12
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|