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Quinomycin A

AlkaPlorer ID: AK000266

Synonym: None

IUPAC Name: N-[(4S,7R,11S,17S,20R,24S)-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide

Structure

SMILES: CSC1SCC2C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)C3=CN=C4C=CC=CC4=N3)C(=O)N[C@@H](C)C(=O)N(C)C1C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)C1=CN=C3C=CC=CC3=N1)C(=O)N[C@@H](C)C(=O)N2C

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InChI: InChI=1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65)/t27-,28-,35+,36+,37?,38-,39-,40?,51?/m0/s1

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InChIKey: AUJXLBOHYWTPFV-RQLJINDISA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 1101.2789999999995

TPSA？: 301.79999999999995

MolLogP？: 0.635300000000012

Number of H-Donors: 4

Number of H-Acceptors: 18

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT006415 CC(C)[C@H]1C(=O)OC[C@@H](NC(=O)c2cnc3ccccc3n2)C(=O)N[C@@H](C)C(=O)N(C)[C@@H]2CSSC[C@H](C(=O)N1C)N(C)C(=O)[C@H](C)NC(=O)[C@H](NC(=O)c1cnc3ccccc3n1)COC(=O)[C@H](C(C)C)N(C)C2=O.C[SAH]>>CSC1SCC2C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c3cnc4ccccc4n3)C(=O)N[C@@H](C)C(=O)N(C)C1C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c1cnc3ccccc3n1)C(=O)N[C@@H](C)C(=O)N2C RXN-17166