None

AlkaPlorer ID: AK323501

Synonym: None

IUPAC Name: None

Structure

SMILES: CC[C@H](C)[C@H](N=C(O)[C@@H](N=C(O)[C@H](CC(=N)O)N=C(O)[C@@H]1CSSC[C@@H]2N=C(O)[C@H](CC(=O)O)N=C(O)[C@H](CO)N=C(O)[C@H](CC(=N)O)N=C(O)[C@H](CO)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H]3CSSC[C@H](N=C(O)[C@H]([C@@H](C)CC)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CC4=CNC5=CC=CC=C45)N=C(O)[C@H]([C@@H](C)CC)N=C(O)[C@H]([C@@H](C)CC)N=C(O)[C@H](CC(=N)O)N=C2O)C(O)=N[C@@H](CCCNC(=N)N)C(O)=N[C@@H](CC(=O)O)C(O)=NCC(O)=N[C@@H](CSSC[C@H](N=C(O)[C@H](CC(C)C)N=C(O)[C@@H](N)CCC(=N)O)C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](CCC(=N)O)C(O)=N3)C(O)=N1)C(C)C)C(=O)O

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InChI: InChI=1S/C126H204N42O39S6/c1-15-57(11)94-121(204)163-84-53-213-210-49-80-114(197)147-66(27-22-34-140-125(135)136)101(184)157-77(46-169)111(194)151-72(39-87(130)173)107(190)158-78(47-170)112(195)155-76(43-92(179)180)108(191)161-82(117(200)153-74(41-89(132)175)110(193)166-96(59(13)17-3)122(205)167-95(58(12)16-2)120(203)156-71(38-61-44-142-64-25-20-19-24-62(61)64)106(189)145-67(103(186)165-94)28-23-35-141-126(137)138)51-211-212-52-83(118(201)152-73(40-88(131)174)109(192)164-93(56(9)10)119(202)168-97(123(206)207)60(14)18-4)162-113(196)79(144-90(176)45-143-99(182)75(42-91(177)178)154-100(183)65(146-115(84)198)26-21-33-139-124(133)134)48-208-209-50-81(160-105(188)69(36-54(5)6)149-98(181)63(127)29-31-85(128)171)116(199)150-70(37-55(7)8)104(187)148-68(102(185)159-80)30-32-86(129)172/h19-20,24-25,44,54-60,63,65-84,93-97,142,169-170H,15-18,21-23,26-43,45-53,127H2,1-14H3,(H2,128,171)(H2,129,172)(H2,130,173)(H2,131,174)(H2,132,175)(H,143,182)(H,144,176)(H,145,189)(H,146,198)(H,147,197)(H,148,187)(H,149,181)(H,150,199)(H,151,194)(H,152,201)(H,153,200)(H,154,183)(H,155,195)(H,156,203)(H,157,184)(H,158,190)(H,159,185)(H,160,188)(H,161,191)(H,162,196)(H,163,204)(H,164,192)(H,165,186)(H,166,193)(H,167,205)(H,168,202)(H,177,178)(H,179,180)(H,206,207)(H4,133,134,139)(H4,135,136,140)(H4,137,138,141)/t57-,58-,59-,60-,63-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,93-,94-,95-,96-,97-/m0/s1

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InChIKey: SOGZYONIOKPXSM-ZILZKIDPSA-N

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Reference

PubChem CID: 127034998

NPASS: NPC483292

Source

Species Genus Family Order Class Phylum Kingdom Domain
Jasminum sambac Jasminum Oleaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 3123.6749999999925

TPSA: 1447.6099999999994

MolLogP: 12.454759999999968

Number of H-Donors: 52

Number of H-Acceptors: 46

RingCount: 5

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bos taurus Carboxypeptidase A1 Inhibition nan % 10.1021/acs.jnatprod.5b00762
Candida albicans Candida albicans Activity nan None 10.1021/acs.jnatprod.5b00762
Chlorocebus sabaeus Vero Activity nan None 10.1021/acs.jnatprod.5b00762
Escherichia coli Escherichia coli Activity nan None 10.1021/acs.jnatprod.5b00762
Homo sapiens Carboxypeptidase A1 Stability 90.0 % 10.1021/acs.jnatprod.5b00762
Homo sapiens HUVEC Activity nan None 10.1021/acs.jnatprod.5b00762
Staphylococcus aureus Staphylococcus aureus Activity nan None 10.1021/acs.jnatprod.5b00762
None ADMET Activity nan None 10.1021/acs.jnatprod.5b00762
None ADMET Stability 73.0 % 10.1021/acs.jnatprod.5b00762
None ADMET Stability 90.0 % 10.1021/acs.jnatprod.5b00762
None No relevant target Stability 96.0 % 10.1021/acs.jnatprod.5b00762

Metabolism Information