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

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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

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InChIKey: HHLPYNQQOPKSJQ-XVGLBWMNSA-N

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Reference

PubChem CID: 56673899

NPASS: NPC486506

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

Metabolism Information