476172-88-0
AlkaPlorer ID: AK047958
Synonym: '9(13)-cyclodiscodermolide', '9(13)-Cyclodiscodermolide', '(+)-9(13)-Cyclodiscodermolide'
IUPAC Name: [(3Z,10E)-8-hydroxy-11-[4-hydroxy-2-[(E)-3-[(2S,3S,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]prop-1-enyl]-3,5-dimethylcyclopentyl]-5,7,9-trimethyldodeca-1,3,10-trien-6-yl] carbamate
Structure
SMILES: C=C/C=C\C(C)C(OC(=N)O)C(C)C(O)C(C)/C=C(\C)C1C(C)C(O)C(C)C1/C=C/C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H]1C
InChI: InChI=1S/C33H53NO7/c1-10-11-13-17(2)31(41-33(34)39)23(8)28(35)19(4)16-18(3)27-22(7)29(36)20(5)25(27)14-12-15-26-21(6)30(37)24(9)32(38)40-26/h10-14,16-17,19-31,35-37H,1,15H2,2-9H3,(H2,34,39)/b13-11-,14-12+,18-16+/t17?,19?,20?,21-,22?,23?,24-,25?,26+,27?,28?,29?,30+,31?/m1/s1
InChIKey: WKUKGIOEHKVKMX-KBJCMSFRSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Discodermia sp. | Discodermia | Theonellidae | Tetractinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 575.7870000000003
TPSA？: 140.3
MolLogP？: 5.205970000000006
Number of H-Donors: 5
Number of H-Acceptors: 7
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 4487.0 | nM | 10.1021/np020219m |
| Mus musculus | P388 | IC50 | 5043.0 | nM | 10.1021/np020219m |