Paecilodepsipeptide A
AlkaPlorer ID: AK023419
Synonym: None
IUPAC Name: (3R,6R,9R,15S,18S)-18-benzyl-9-[(4-hydroxyphenyl)methyl]-6,15-dimethyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-1-oxa-4,7,10,13,16-pentazacyclooctadecane-2,5,8,11,14,17-hexone
Structure
SMILES: CC(C)=CCOC1=CC=C(C[C@H]2N=C(O)[C@@H](C)N=C(O)[C@@H](CC3=CC=C(O)C=C3)N=C(O)CN=C(O)[C@H](C)N=C(O)[C@H](CC3=CC=CC=C3)OC2=O)C=C1
InChI: InChI=1S/C40H47N5O9/c1-24(2)18-19-53-31-16-12-29(13-17-31)21-33-40(52)54-34(22-27-8-6-5-7-9-27)39(51)43-25(3)36(48)41-23-35(47)44-32(20-28-10-14-30(46)15-11-28)38(50)42-26(4)37(49)45-33/h5-18,25-26,32-34,46H,19-23H2,1-4H3,(H,41,48)(H,42,50)(H,43,51)(H,44,47)(H,45,49)/t25-,26+,32+,33+,34-/m0/s1
InChIKey: JNXJCUUDHZAFNN-ZIWQVPDVSA-N
Reference
PubChem CID: 16216414
LOTUS: LTS0111143
SuperNatural Ⅲ: SN0170510-04
NPASS: NPC56635
{NPAtlas: NPA000846
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Conoideocrella | Clavicipitaceae | Hypocreales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
| None | Paecilomyces | Thermoascaceae | Eurotiales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 741.8420000000002
TPSA？: 218.71
MolLogP？: 5.987200000000005
Number of H-Donors: 6
Number of H-Acceptors: 9
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Chlorocebus sabaeus | Vero | Activity | nan | None | 10.1021/np060602h |
| Homo sapiens | KB | IC50 | 5900.0 | nM | 10.1021/np060602h |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 4900.0 | nM | 10.1021/np060602h |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 4900.0 | nM | 10.1021/np100849x |
| None | ADMET | IC50 | 6600.0 | nM | 10.1021/np060602h |