Napsamycin C
AlkaPlorer ID: AK017199
Synonym: '', 'Napsamycin C'
IUPAC Name: (2S)-2-[[(2R)-1-[[(2S,3S)-1-[[(Z)-[(4R,5S)-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[[(3S)-6-hydroxy-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](N2CCC(O)=NC2=O)O1)[C@H](C)N(C)C(=O)[C@@H]1CC2=CC(O)=CC=C2CN1
InChI: InChI=1S/C39H50N8O12S/c1-20(46(2)35(54)28-16-23-15-25(49)8-7-22(23)18-40-28)32(34(53)41-19-26-17-30(50)36(59-26)47-11-9-31(51)44-39(47)58)45-33(52)27(10-12-60-3)42-38(57)43-29(37(55)56)14-21-5-4-6-24(48)13-21/h4-8,13,15,19-20,27-30,32,36,40,48-50H,9-12,14,16-18H2,1-3H3,(H,41,53)(H,45,52)(H,55,56)(H2,42,43,57)(H,44,51,58)/b26-19-/t20-,27+,28-,29-,30+,32-,36-/m0/s1
InChIKey: MFEPAAMYDYMBSN-FLXOHRQISA-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: 854.9399999999998
TPSA？: 302.26
MolLogP？: 2.2927000000000035
Number of H-Donors: 10
Number of H-Acceptors: 12
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|