370086-37-6
AlkaPlorer ID: AK047999
Synonym: '', 'Theopederin L'
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-hydroxydeca-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(O)/C=C/C/C=C/C=C/C(=O)O)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C
InChI: InChI=1S/C31H47NO11/c1-18-16-31(39-7,43-20(3)19(18)2)26(36)28(37)32-29-25-24(40-17-41-29)27(38-6)30(4,5)22(42-25)15-21(33)13-11-9-8-10-12-14-23(34)35/h8,10-14,19-22,24-27,29,33,36H,1,9,15-17H2,2-7H3,(H,32,37)(H,34,35)/b10-8+,13-11+,14-12+/t19-,20-,21?,22-,24+,25+,26-,27-,29+,31-/m1/s1
InChIKey: LMFMOBJDPHWCJT-KQVVULBTSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Discodermia sp. | Discodermia | Theonellidae | Tetractinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 609.7130000000002
TPSA？: 165.73
MolLogP？: 3.049500000000002
Number of H-Donors: 4
Number of H-Acceptors: 10
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 3.2 | nM | 10.1021/np0103766 |
| Mus musculus | P388 | IC50 | 7.3 | nM | 10.1021/np0103766 |