Paecilodepsipeptide B
AlkaPlorer ID: AK021785
Synonym: None
IUPAC Name: (2R)-2-[[(2R)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-2-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]-3-[4-(3-methylbut-2-enoxy)phenyl]propanoic acid
Structure
SMILES: CC(C)=CCOC1=CC=C(C[C@@H](N=C(O)[C@@H](C)N=C(O)[C@@H](CC2=CC=C(O)C=C2)N=C(O)CN=C(O)[C@H](C)N=C(O)[C@@H](O)CC2=CC=CC=C2)C(=O)O)C=C1
InChI: InChI=1S/C40H49N5O10/c1-24(2)18-19-55-31-16-12-29(13-17-31)21-33(40(53)54)45-37(50)26(4)42-38(51)32(20-28-10-14-30(46)15-11-28)44-35(48)23-41-36(49)25(3)43-39(52)34(47)22-27-8-6-5-7-9-27/h5-18,25-26,32-34,46-47H,19-23H2,1-4H3,(H,41,49)(H,42,51)(H,43,52)(H,44,48)(H,45,50)(H,53,54)/t25-,26+,32+,33+,34-/m0/s1
InChIKey: BRRIQKRUEWKTLZ-ZIWQVPDVSA-N
Reference
PubChem CID: 16216539
LOTUS: LTS0050891
SuperNatural Ⅲ: SN0033617-01
NPASS: NPC13232
{NPAtlas: NPA000747
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Paecilomyces | Thermoascaceae | Eurotiales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 759.8570000000003
TPSA？: 249.94
MolLogP？: 5.507300000000005
Number of H-Donors: 8
Number of H-Acceptors: 9
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Chlorocebus sabaeus | Vero | Activity | None | None | 10.1021/np060602h |
| Homo sapiens | KB | Activity | None | None | 10.1021/np060602h |
| Plasmodium falciparum | Plasmodium falciparum | Activity | None | None | 10.1021/np060602h |
| None | ADMET | Activity | None | None | 10.1021/np060602h |