WS9326A
AlkaPlorer ID: AK011211
Synonym: None
IUPAC Name: (E)-N-[(3S,6S,9S,12R,15S,18E,21S,22R)-6-(2-amino-2-oxoethyl)-12-benzyl-9-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-[(4-hydroxyphenyl)methylidene]-19,22-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-3-[2-[(Z)-pent-1-enyl]phenyl]prop-2-enamide
Structure
SMILES: CCC/C=C\C1=CC=CC=C1/C=C/C(=O)N[C@@H]1C(=O)N(C)/C(=C/C2=CC=C(O)C=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)O[C@@H]1C
InChI: InChI=1S/C54H68N8O13/c1-7-8-10-17-36-18-13-14-19-37(36)22-25-45(67)60-47-33(5)75-54(74)42(30-63)59-49(69)41(29-44(55)66)58-52(72)46(32(4)64)61-50(70)40(27-34-15-11-9-12-16-34)56-48(68)39(26-31(2)3)57-51(71)43(62(6)53(47)73)28-35-20-23-38(65)24-21-35/h9-25,28,31-33,39-42,46-47,63-65H,7-8,26-27,29-30H2,1-6H3,(H2,55,66)(H,56,68)(H,57,71)(H,58,72)(H,59,69)(H,60,67)(H,61,70)/b17-10-,25-22+,43-28+/t32-,33+,39-,40+,41-,42-,46-,47-/m0/s1
InChIKey: BVVWVQZZLUNSNV-QMXPZCTJSA-N
Reference
PubChem CID: 6918144
LOTUS: LTS0230552
SuperNatural Ⅲ: SN0036884-05
NPASS: NPC158277
{NPAtlas: NPA018526
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Arthrobacter sp. | Arthrobacter | Micrococcaceae | Micrococcales | Actinomycetes | Actinomycetota | None | Bacteria |
| None | Streptomyces | Streptomycetaceae | Kitasatosporales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 1037.1809999999998
TPSA？: 324.99
MolLogP？: 1.1096000000000092
Number of H-Donors: 10
Number of H-Acceptors: 13
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Staphylococcus aureus | Accessory gene regulator protein A | IC50 | 2500.0 | nM | 10.1021/acs.jnatprod.5b00540 |