370086-36-5
AlkaPlorer ID: AK047993
Synonym: '', 'Theopederin K'
IUPAC Name: (2E,4E,7E)-10-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-9-methoxydeca-2,4,7-trienoic acid
Structure
SMILES: C=C1C[C@](OC)([C@H](O)C(O)=N[C@H]2OCO[C@H]3[C@@H]2O[C@H](CC(/C=C/C/C=C/C=C/C(=O)O)OC)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C
InChI: InChI=1S/C32H49NO11/c1-19-17-32(40-8,44-21(3)20(19)2)27(36)29(37)33-30-26-25(41-18-42-30)28(39-7)31(4,5)23(43-26)16-22(38-6)14-12-10-9-11-13-15-24(34)35/h9,11-15,20-23,25-28,30,36H,1,10,16-18H2,2-8H3,(H,33,37)(H,34,35)/b11-9+,14-12+,15-13+/t20-,21-,22?,23-,25+,26+,27-,28-,30+,32-/m1/s1
InChIKey: PSOMSXIQCPHRCJ-XYLRJYDNSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Discodermia sp. | Discodermia | Theonellidae | Tetractinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 623.7400000000002
TPSA？: 154.73
MolLogP？: 3.7036000000000016
Number of H-Donors: 3
Number of H-Acceptors: 10
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 1.5 | nM | 10.1021/np0103766 |
| Mus musculus | P388 | IC50 | 0.1 | nM | 10.1021/np0103766 |