None

AlkaPlorer ID: AK323894

Synonym: None

IUPAC Name: None

Structure

SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@H](CC2=CC=C(O)C=C2)N=C(O)[C@H](CO)N=C(O)C(N)C(=O)[C@H](CC(=N)O)N=C(O)[C@H](CCCCN)N=C(O)[C@H](CCCCN)N=C(O)[C@@H]2CSSC[C@@H]3N=C(O)[C@H](CCCCN)N=C(O)CN=C(O)[C@H](CCC(=N)O)N=C(O)[C@H](C(C)C)N=C(O)[C@@H]4CSSC[C@H](N=C(O)[C@H]([C@@H](C)O)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](CO)C(O)=N[C@@H](CC1=CNC3=CC=CC=C13)C(=O)N1CCC[C@H]1C(O)=N[C@@H]([C@@H](C)CC)C(O)=N2

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InChI: InChI=1S/C132H197N35O40S6/c1-10-63(5)102-127(202)156-86-56-208-209-57-87-121(196)164-105(66(8)171)130(205)158-90-60-212-213-61-91(159-129(204)104(65(7)170)163-113(188)79(38-40-99(180)181)144-97(178)52-141-109(86)184)122(197)160-101(62(3)4)126(201)148-78(37-39-94(136)175)108(183)140-51-96(177)143-75(24-14-17-41-133)110(185)155-88(119(194)151-82(47-69-31-35-72(174)36-32-69)115(190)165-106(67(9)172)132(207)167-45-20-27-92(167)123(198)142-53-98(179)145-87)58-210-211-59-89(157-128(203)103(64(6)11-2)162-124(199)93-28-21-44-166(93)131(206)83(152-117(192)84(54-168)153-120(90)195)48-70-50-139-74-23-13-12-22-73(70)74)118(193)147-76(25-15-18-42-134)111(186)146-77(26-16-19-43-135)112(187)149-80(49-95(137)176)107(182)100(138)125(200)154-85(55-169)116(191)150-81(114(189)161-102)46-68-29-33-71(173)34-30-68/h12-13,22-23,29-36,50,62-67,75-93,100-106,139,168-174H,10-11,14-21,24-28,37-49,51-61,133-135,138H2,1-9H3,(H2,136,175)(H2,137,176)(H,140,183)(H,141,184)(H,142,198)(H,143,177)(H,144,178)(H,145,179)(H,146,186)(H,147,193)(H,148,201)(H,149,187)(H,150,191)(H,151,194)(H,152,192)(H,153,195)(H,154,200)(H,155,185)(H,156,202)(H,157,203)(H,158,205)(H,159,204)(H,160,197)(H,161,189)(H,162,199)(H,163,188)(H,164,196)(H,165,190)(H,180,181)/t63-,64-,65+,66+,67+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,100?,101-,102-,103-,104-,105-,106-/m0/s1

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InChIKey: JYOVEIXDEKYBFB-DIFHLVPVSA-N

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Reference

PubChem CID: 145994280

NPASS: NPC485244

Properties Information

Molecule Weight: 3106.634999999991

TPSA: 1291.9700000000005

MolLogP: 10.398639999999975

Number of H-Donors: 43

Number of H-Acceptors: 49

RingCount: 11

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens HFF-1 IC50 2100.0 nM 10.1021/acs.jnatprod.8b00572
Homo sapiens HT-29 IC50 5900.0 nM 10.1021/acs.jnatprod.8b00572
Homo sapiens HUVEC IC50 1600.0 nM 10.1021/acs.jnatprod.8b00572
Homo sapiens MDA-MB-231 IC50 950.0 nM 10.1021/acs.jnatprod.8b00572
Homo sapiens MM96L IC50 1300.0 nM 10.1021/acs.jnatprod.8b00572
None Erythrocyte IC50 10000.0 nM 10.1021/acs.jnatprod.8b00572

Metabolism Information