Metacridamide B
AlkaPlorer ID: AK067523
Synonym: None
IUPAC Name: (3S,6E,8S,9R,10E,12S,13S,14E,16S,17R)-3-benzyl-9,13-dihydroxy-6,8,10,12,14,16-hexamethyl-17-[(2S,4S)-4-methylhexan-2-yl]-1-oxa-4-azacycloheptadeca-6,10,14-triene-2,5-dione
Structure
SMILES: CC[C@H](C)C[C@H](C)[C@H]1OC(=O)[C@H](CC2=CC=CC=C2)NC(=O)/C(C)=C/[C@H](C)[C@@H](O)/C(C)=C/[C@H](C)[C@H](O)/C(C)=C/[C@@H]1C
InChI: InChI=1S/C35H53NO5/c1-10-21(2)16-26(7)33-27(8)18-24(5)31(37)22(3)17-23(4)32(38)25(6)19-28(9)34(39)36-30(35(40)41-33)20-29-14-12-11-13-15-29/h11-15,17-19,21-22,25-27,30-33,37-38H,10,16,20H2,1-9H3,(H,36,39)/b23-17+,24-18+,28-19+/t21-,22-,25-,26-,27-,30-,31-,32-,33+/m0/s1
InChIKey: GBWYSPYPUUAVKR-MCSORCGTSA-N
Reference
Calyxamides A and B, Cytotoxic Cyclic Peptides from the Marine Sponge <i>Discodermia calyx</i>
PubChem CID: 57332101
LOTUS: LTS0181293
NPASS: NPC190663
{NPAtlas: NPA005267
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Metarhizium acridum | Metarhizium | Clavicipitaceae | Hypocreales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 567.8110000000001
TPSA？: 95.86
MolLogP？: 6.180600000000008
Number of H-Donors: 3
Number of H-Acceptors: 5
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Caco-2 | Activity | nan | None | 10.1021/np2007044 |
| Homo sapiens | Caco-2 | Activity | nan | None | 10.1021/np2009187 |
| Homo sapiens | MCF7 | Activity | nan | None | 10.1021/np2007044 |
| Homo sapiens | MCF7 | Activity | nan | None | 10.1021/np2009187 |
| None | NON-PROTEIN TARGET | IC50 | 18200.0 | nM | 10.1021/np2007044 |
| None | NON-PROTEIN TARGET | IC50 | 18200.0 | nM | 10.1021/np2009187 |