None

AlkaPlorer ID: AK323893

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](CC4=CC=CC=C4)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=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](CC(=N)O)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@@H](C)CC)C(O)=N2

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InChI: InChI=1S/C130H203N39O37S6/c1-11-65(7)100-123(201)159-83-57-207-208-58-84-114(192)156-82(56-170)113(191)158-85-59-209-212-62-88(161-125(203)102(67(9)171)165-110(188)75(38-39-98(180)181)146-95(177)53-143-106(83)184)118(196)162-99(64(5)6)122(200)155-77(48-69-25-14-13-15-26-69)104(182)141-52-94(176)145-72(27-16-18-40-131)107(185)157-86(116(194)154-80(51-93(134)175)112(190)166-103(68(10)172)128(206)169-46-22-31-89(169)119(197)144-55-97(179)148-84)60-210-211-61-87(160-124(202)101(66(8)12-2)164-120(198)90-32-23-44-167(90)126(204)76(30-21-43-140-130(137)138)151-108(186)74(150-115(85)193)29-20-42-139-129(135)136)117(195)152-78(49-70-34-36-71(173)37-35-70)111(189)149-73(28-17-19-41-132)109(187)153-79(50-92(133)174)105(183)142-54-96(178)147-81(47-63(3)4)127(205)168-45-24-33-91(168)121(199)163-100/h13-15,25-26,34-37,63-68,72-91,99-103,170-173H,11-12,16-24,27-33,38-62,131-132H2,1-10H3,(H2,133,174)(H2,134,175)(H,141,182)(H,142,183)(H,143,184)(H,144,197)(H,145,176)(H,146,177)(H,147,178)(H,148,179)(H,149,189)(H,150,193)(H,151,186)(H,152,195)(H,153,187)(H,154,194)(H,155,200)(H,156,192)(H,157,185)(H,158,191)(H,159,201)(H,160,202)(H,161,203)(H,162,196)(H,163,199)(H,164,198)(H,165,188)(H,166,190)(H,180,181)(H4,135,136,139)(H4,137,138,140)/t65-,66-,67+,68+,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,99-,100-,101-,102-,103-/m0/s1

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InChIKey: RPUOSGCRCJDFKV-KGBDZRCWSA-N

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Reference

PubChem CID: 145988879

NPASS: NPC485243

Properties Information

Molecule Weight: 3096.6919999999936

TPSA: 1290.49

MolLogP: 10.375480000000008

Number of H-Donors: 43

Number of H-Acceptors: 46

RingCount: 10

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens HFF-1 IC50 3000.0 nM 10.1021/acs.jnatprod.8b00572
Homo sapiens HT-29 IC50 10000.0 nM 10.1021/acs.jnatprod.8b00572
Homo sapiens HUVEC IC50 3000.0 nM 10.1021/acs.jnatprod.8b00572
Homo sapiens MDA-MB-231 IC50 10000.0 nM 10.1021/acs.jnatprod.8b00572
Homo sapiens MM96L IC50 3000.0 nM 10.1021/acs.jnatprod.8b00572
None Erythrocyte IC50 10000.0 nM 10.1021/acs.jnatprod.8b00572

Metabolism Information