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Grassypeptolide G

AlkaPlorer ID: AK011793

Synonym: '', '34-38', 'Grassypeptolide G', '(2R,5R,9R,12S,18S,21S,24R,25R,28R,31R,34R)-9,21,31-Tribenzyl-18,28-diisopropyl-2,10,19,24,25,32-hexamethyl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonaazatetracyclo32.2.1.15,8.012,16octatri aconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone'

IUPAC Name: (2R,5R,9R,12S,18S,21S,24R,25R,28R,31R,34R)-9,21,31-tribenzyl-2,10,19,24,25,32-hexamethyl-18,28-di(propan-2-yl)-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone

Structure

SMILES: CC(C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC2=CC=CC=C2)C2=N[C@@H](CS2)C(O)=N[C@H](C)C2=N[C@@H](CS2)C(=O)N(C)[C@H](CC2=CC=CC=C2)C(O)=N[C@H](C(C)C)C(O)=N[C@H](C)[C@@H](C)C(=O)O[C@@H](CC2=CC=CC=C2)C(=O)N1C

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InChI: InChI=1S/C59H77N9O9S2/c1-34(2)48-52(71)60-37(6)36(5)59(76)77-47(31-41-25-18-13-19-26-41)57(74)67(10)49(35(3)4)58(75)68-28-20-27-44(68)56(73)66(9)46(30-40-23-16-12-17-24-40)54-62-42(32-79-54)50(69)61-38(7)53-63-43(33-78-53)55(72)65(8)45(51(70)64-48)29-39-21-14-11-15-22-39/h11-19,21-26,34-38,42-49H,20,27-33H2,1-10H3,(H,60,71)(H,61,69)(H,64,70)/t36-,37-,38-,42+,43+,44+,45-,46-,47+,48-,49+/m1/s1

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InChIKey: ULECEIQKIPOQCI-PEUUUMOWSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Lyngbya majuscula Lyngbya Oscillatoriaceae Oscillatoriales Cyanophyceae Cyanobacteriota None Bacteria

Properties Information

Molecule Weight: 1120.4529999999995

TPSA？: 230.03

MolLogP？: 7.102900000000009

Number of H-Donors: 3

Number of H-Acceptors: 13

RingCount: 7

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens HEK-293T Activity nan None 10.1021/np2005083
Homo sapiens Proto-oncogene c-JUN IC50 6000.0 nM 10.1021/np2005083

Metabolism Information