None

AlkaPlorer ID: AK323895

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](CCCCN)N=C(O)[C@H](CC2=CC=C(O)C=C2)N=C(O)[C@@H]2CSSC[C@@H]3N=C(O)[C@H](CCCCN)N=C(O)CN=C(O)[C@H](CC(C)C)N=C(O)[C@H](CC(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=C1O)C(O)=NCC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H]([C@@H](C)O)C(O)=N4)N=C(O)CN=C(O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](C)O)N=C(O)[C@H](CC1=CC=C(O)C=C1)N=C3O)C(O)=N[C@@H](CCCNC(=N)N)C(O)=N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(O)=N[C@@H](C(C)C)C(O)=N2

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InChI: InChI=1S/C132H208N38O37S6/c1-13-68(10)103-126(203)161-87-58-208-209-59-88-117(194)158-86(57-171)116(193)160-89-60-210-213-63-92(163-127(204)104(69(11)172)166-112(189)78(38-39-101(181)182)147-98(178)54-144-108(87)185)120(197)154-81(48-65(4)5)113(190)153-80(47-64(2)3)106(183)142-53-97(177)146-75(23-14-16-40-133)109(186)159-90(119(196)156-83(51-72-32-36-74(175)37-33-72)115(192)167-105(70(12)173)130(207)170-46-20-27-93(170)122(199)145-56-100(180)149-88)61-211-212-62-91(162-125(202)102(67(8)9)164-123(200)94-28-21-44-168(94)128(205)79(26-19-43-141-132(138)139)152-110(187)77(151-118(89)195)25-18-42-140-131(136)137)121(198)155-82(50-71-30-34-73(174)35-31-71)114(191)150-76(24-15-17-41-134)111(188)157-84(52-96(135)176)107(184)143-55-99(179)148-85(49-66(6)7)129(206)169-45-22-29-95(169)124(201)165-103/h30-37,64-70,75-95,102-105,171-175H,13-29,38-63,133-134H2,1-12H3,(H2,135,176)(H,142,183)(H,143,184)(H,144,185)(H,145,199)(H,146,177)(H,147,178)(H,148,179)(H,149,180)(H,150,191)(H,151,195)(H,152,187)(H,153,190)(H,154,197)(H,155,198)(H,156,196)(H,157,188)(H,158,194)(H,159,186)(H,160,193)(H,161,203)(H,162,202)(H,163,204)(H,164,200)(H,165,201)(H,166,189)(H,167,192)(H,181,182)(H4,136,137,140)(H4,138,139,141)/t68-,69+,70+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,102-,103-,104-,105-/m0/s1

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InChIKey: WESIYLYADHINIU-HPZWIGLLSA-N

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Reference

PubChem CID: 145982919

NPASS: NPC485245

Properties Information

Molecule Weight: 3111.746999999993

TPSA: 1266.64

MolLogP: 11.201809999999986

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 HFF-1 IC50 1900.0 nM 10.1021/acs.jnatprod.8b00572
Homo sapiens HT-29 IC50 nan None 10.1021/acs.jnatprod.8b00572
Homo sapiens HUVEC IC50 2600.0 nM 10.1021/acs.jnatprod.8b00572
Homo sapiens MDA-MB-231 IC50 2300.0 nM 10.1021/acs.jnatprod.8b00572
Homo sapiens MM96L IC50 1100.0 nM 10.1021/acs.jnatprod.8b00572
None Erythrocyte IC50 10000.0 nM 10.1021/acs.jnatprod.8b00572

Metabolism Information