None

AlkaPlorer ID: AK321839

Synonym: None

IUPAC Name: None

Structure

SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC(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]([C@@H](C)O)N=C(O)[C@@H]2CSSC[C@@H]3N=C(O)[C@H]([C@@H](C)O)N=C(O)CN=C(O)CN=C(O)[C@H](C(C)C)N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)[C@H](CCC(=O)O)N=C(O)CN)[C@@H](C)O)CSSC[C@H](N=C(O)[C@H](CO)N=C(O)[C@H](CSSC[C@@H](C(=O)O)N=C1O)N=C(O)CN=C(O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](C)O)N=C(O)[C@H](CC(=N)O)N=C3O)C(O)=N[C@@H](CO)C(O)=N[C@@H](CC1=CNC3=CC=CC=C13)C(=O)N1CCC[C@H]1C(O)=N[C@@H](C(C)C)C(O)=N2

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InChI: InChI=1S/C117H181N35O40S6/c1-13-53(8)88-109(184)142-74(116(191)192)49-198-193-44-69-99(174)136-68(43-154)98(173)138-70-45-194-196-47-72(141-112(187)91(56(11)157)147-95(170)62(26-27-85(166)167)129-80(161)36-118)102(177)144-86(51(4)5)107(182)128-38-81(162)125-39-84(165)143-89(54(9)155)110(185)140-71(100(175)134-64(35-79(120)160)96(171)149-92(57(12)158)115(190)152-31-17-23-75(152)104(179)127-41-83(164)131-69)46-195-197-48-73(139-108(183)87(52(6)7)145-105(180)76-24-18-30-151(76)114(189)66(135-97(172)67(42-153)137-101(70)176)33-58-37-124-60-21-15-14-20-59(58)60)103(178)148-90(55(10)156)111(186)132-61(22-16-28-123-117(121)122)94(169)133-63(34-78(119)159)93(168)126-40-82(163)130-65(32-50(2)3)113(188)150-29-19-25-77(150)106(181)146-88/h14-15,20-21,37,50-57,61-77,86-92,124,153-158H,13,16-19,22-36,38-49,118H2,1-12H3,(H2,119,159)(H2,120,160)(H,125,162)(H,126,168)(H,127,179)(H,128,182)(H,129,161)(H,130,163)(H,131,164)(H,132,186)(H,133,169)(H,134,175)(H,135,172)(H,136,174)(H,137,176)(H,138,173)(H,139,183)(H,140,185)(H,141,187)(H,142,184)(H,143,165)(H,144,177)(H,145,180)(H,146,181)(H,147,170)(H,148,178)(H,149,171)(H,166,167)(H,191,192)(H4,121,122,123)/t53-,54+,55+,56+,57+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,86-,87-,88-,89-,90-,91-,92-/m0/s1

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InChIKey: PLYKNYPFBRPYNT-LYVJNYOLSA-N

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Reference

PubChem CID: 44575578

NPASS: NPC329855

Source

Species Genus Family Order Class Phylum Kingdom Domain
Viola tricolor Viola Violaceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 2910.3419999999933

TPSA: 1263.5300000000002

MolLogP: 6.455609999999997

Number of H-Donors: 42

Number of H-Acceptors: 46

RingCount: 9

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens RPMI-8226 IC50 4000.0 nM 10.1021/np030101l
Homo sapiens RPMI-8226 IC50 6000.0 nM 10.1021/np030101l
Homo sapiens U-937/GTB IC50 4000.0 nM 10.1021/np030101l
Homo sapiens U-937/GTB IC50 7000.0 nM 10.1021/np030101l

Metabolism Information