None
AlkaPlorer ID: AK321837
Synonym: None
IUPAC Name: None
Structure
SMILES: CC[C@H](C)[C@@H]1N=C(O)CN=C(O)[C@H](CC(=N)O)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](N=C(O)[C@H](CO)N=C(O)[C@H](CCC(=O)O)N=C(O)CN)CSSC[C@H](N=C(O)[C@H](CO)N=C(O)[C@H](CSSC[C@@H](C(=O)O)N=C(O)[C@@H]4CCCN4C1=O)N=C(O)CN=C(O)[C@H]([C@@H](C)CC)N=C(O)[C@H](C)N=C(O)[C@H](CO)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](CO)C(O)=N[C@@H](CCCCN)C(O)=N[C@@H](C(C)C)C(O)=N2
InChI: InChI=1S/C133H209N37O40S6/c1-14-65(9)102-126(203)143-50-97(179)146-87-57-211-216-62-92(132(209)210)162-125(202)94-33-26-43-169(94)130(207)104(67(11)16-3)163-98(180)51-142-107(184)81(47-95(137)177)151-108(185)77(31-24-42-140-133(138)139)147-112(189)79(45-70-34-36-72(176)37-35-70)150-121(198)89-59-213-215-61-91(123(200)167-103(66(10)15-2)129(206)157-86(56-175)116(193)155-82(52-171)114(191)144-69(13)106(183)166-102)160-124(201)93-32-25-44-170(93)131(208)105(68(12)17-4)168-113(190)80(46-71-49-141-74-28-19-18-27-73(71)74)152-127(204)100(63(5)6)165-122(199)90(159-117(194)84(54-173)154-110(187)78(38-39-99(181)182)145-96(178)48-136)60-214-212-58-88(158-118(195)85(55-174)156-119(87)196)120(197)149-75(29-20-22-40-134)109(186)153-83(53-172)115(192)148-76(30-21-23-41-135)111(188)164-101(64(7)8)128(205)161-89/h18-19,27-28,34-37,49,63-69,75-94,100-105,141,171-176H,14-17,20-26,29-33,38-48,50-62,134-136H2,1-13H3,(H2,137,177)(H,142,184)(H,143,203)(H,144,191)(H,145,178)(H,146,179)(H,147,189)(H,148,192)(H,149,197)(H,150,198)(H,151,185)(H,152,204)(H,153,186)(H,154,187)(H,155,193)(H,156,196)(H,157,206)(H,158,195)(H,159,194)(H,160,201)(H,161,205)(H,162,202)(H,163,180)(H,164,188)(H,165,199)(H,166,183)(H,167,200)(H,168,190)(H,181,182)(H,209,210)(H4,138,139,140)/t65-,66-,67-,68-,69-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,100-,101-,102-,103-,104-,105-/m0/s1
InChIKey: LPRLNBIIZMVTNT-CGJDGIRVSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Viola tricolor | Viola | Violaceae | Malpighiales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 3158.755999999993
TPSA?: 1316.36
MolLogP?: 10.69873999999998
Number of H-Donors: 44
Number of H-Acceptors: 48
RingCount: 9
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | ACHN | IC50 | 110.0 | nM | 10.1021/np1000413 |
| Homo sapiens | CCRF-CEM | IC50 | 110.0 | nM | 10.1021/np1000413 |
| Homo sapiens | RPMI-8226 | IC50 | 100.0 | nM | 10.1021/np030101l |
| Homo sapiens | RPMI-8226 | IC50 | 110.0 | nM | 10.1021/np1000413 |
| Homo sapiens | U-937 | IC50 | 110.0 | nM | 10.1021/np1000413 |
| Homo sapiens | U-937/GTB | IC50 | 110.0 | nM | 10.1021/np1000413 |
| Homo sapiens | U-937/GTB | IC50 | 300.0 | nM | 10.1021/np030101l |
| Mus musculus | R1 | IC50 | 110.0 | nM | 10.1021/np1000413 |
| None | ADMET | IC50 | 36000.0 | nM | 10.1021/np1000413 |
| None | NON-PROTEIN TARGET | IC50 | 110.0 | nM | 10.1021/np1000413 |
