Napsamycin B
AlkaPlorer ID: AK064456
Synonym: '', 'Napsamycin B'
IUPAC Name: (2S)-2-[[(2R)-1-[[(2S,3S)-1-[[(Z)-[(4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[[(1S,3S)-6-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid
Structure
SMILES: CSCC[C@@H](N=C(O)N[C@@H](CC1=CC=CC(O)=C1)C(=O)O)C(O)=N[C@H](C(O)=N/C=C1/C[C@@H](O)[C@@H](N2C=CC(O)=NC2=O)O1)[C@H](C)N(C)C(=O)[C@@H]1CC2=CC(O)=CC=C2[C@H](C)N1
InChI: InChI=1S/C40H50N8O12S/c1-20-27-9-8-25(50)16-23(27)17-29(42-20)36(55)47(3)21(2)33(35(54)41-19-26-18-31(51)37(60-26)48-12-10-32(52)45-40(48)59)46-34(53)28(11-13-61-4)43-39(58)44-30(38(56)57)15-22-6-5-7-24(49)14-22/h5-10,12,14,16,19-21,28-31,33,37,42,49-51H,11,13,15,17-18H2,1-4H3,(H,41,54)(H,46,53)(H,56,57)(H2,43,44,58)(H,45,52,59)/b26-19-/t20-,21-,28+,29-,30-,31+,33-,37-/m0/s1
InChIKey: UTIFRWPUJPPZEZ-ULYYURGISA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Simmondsia chinensis | Simmondsia | Simmondsiaceae | Caryophyllales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Strychnos pungens | Strychnos | Loganiaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Carpesium abrotanoides | Carpesium | Asteraceae | Asterales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 866.951
TPSA？: 304.48
MolLogP？: 2.206500000000001
Number of H-Donors: 10
Number of H-Acceptors: 15
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|