None
AlkaPlorer ID: AK324167
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]4CSSC[C@H](N=C(O)[C@H](CO)N=C(O)[C@H](CSSC[C@H](N=C(O)[C@@H]5CCCN5C1=O)C(O)=NCC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CO)C(O)=N4)N=C(O)CN=C(O)[C@H]([C@@H](C)CC)N=C(O)[C@H](C)N=C(O)[C@H](C)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/C133H207N37O38S6/c1-15-65(9)102-127(203)143-51-97(178)147-88-58-210-209-57-87-109(185)142-50-96(177)146-79(39-40-99(180)181)112(188)155-85(55-173)118(194)159-91-61-213-211-59-89(158-119(195)86(56-174)156-120(88)196)121(197)150-76(30-21-23-41-134)111(187)154-84(54-172)117(193)149-77(31-22-24-42-135)113(189)164-101(64(7)8)129(205)162-90(122(198)151-80(46-71-35-37-73(175)38-36-71)114(190)148-78(32-25-43-139-133(137)138)110(186)152-82(48-95(136)176)108(184)141-52-98(179)163-104(67(11)17-3)131(207)169-44-26-33-93(169)125(201)160-87)60-212-214-62-92(124(200)167-103(66(10)16-2)130(206)157-83(53-171)116(192)145-69(13)106(182)144-70(14)107(183)166-102)161-126(202)94-34-27-45-170(94)132(208)105(68(12)18-4)168-115(191)81(153-128(204)100(63(5)6)165-123(91)199)47-72-49-140-75-29-20-19-28-74(72)75/h19-20,28-29,35-38,49,63-70,76-94,100-105,140,171-175H,15-18,21-27,30-34,39-48,50-62,134-135H2,1-14H3,(H2,136,176)(H,141,184)(H,142,185)(H,143,203)(H,144,182)(H,145,192)(H,146,177)(H,147,178)(H,148,190)(H,149,193)(H,150,197)(H,151,198)(H,152,186)(H,153,204)(H,154,187)(H,155,188)(H,156,196)(H,157,206)(H,158,195)(H,159,194)(H,160,201)(H,161,202)(H,162,205)(H,163,179)(H,164,189)(H,165,199)(H,166,183)(H,167,200)(H,168,191)(H,180,181)(H4,137,138,139)/t65-,66-,67-,68-,69-,70-,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: HHLPYNQQOPKSJQ-XVGLBWMNSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Viola austrosinensis | Viola | Violaceae | Malpighiales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Viola arcuata | Viola | Violaceae | Malpighiales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 3124.741999999993
TPSA?: 1265.4000000000003
MolLogP?: 12.65313999999998
Number of H-Donors: 42
Number of H-Acceptors: 46
RingCount: 10
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HeLa | IC50 | 700.0 | nM | 10.1021/acs.jnatprod.9b01218 |
| Homo sapiens | HUVEC | IC50 | 500.0 | nM | 10.1021/acs.jnatprod.9b01218 |
| Homo sapiens | PC-3 | IC50 | 600.0 | nM | 10.1021/acs.jnatprod.9b01218 |
| Homo sapiens | SH-SY5Y | Activity | 12.49 | % | 10.1021/acs.jnatprod.1c00595 |
| Homo sapiens | SH-SY5Y | IC50 | 2150.0 | nM | 10.1021/acs.jnatprod.1c00595 |
| Homo sapiens | SH-SY5Y | IC50 | 3070.0 | nM | 10.1021/acs.jnatprod.1c00595 |
| Homo sapiens | U-87 MG | Activity | 29.7 | % | 10.1021/acs.jnatprod.1c00595 |
| Homo sapiens | U-87 MG | IC50 | 2570.0 | nM | 10.1021/acs.jnatprod.1c00595 |
| Homo sapiens | U-87 MG | IC50 | 3360.0 | nM | 10.1021/acs.jnatprod.1c00595 |
| None | ADMET | IC50 | 11000.0 | nM | 10.1021/np1000413 |
| None | Erythrocyte | IC50 | 14900.0 | nM | 10.1021/acs.jnatprod.9b01218 |
