252733-29-2
AlkaPlorer ID: AK013163
Synonym: 'Theopederin G'
IUPAC Name: (2E,4E,9R)-10-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-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-dienoic acid
Structure
SMILES: C=C1C[C@](O)([C@H](O)C(O)=N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@H](O)CCC/C=C/C=C/C(=O)O)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C
InChI: InChI=1S/C30H47NO11/c1-17-15-30(37,42-19(3)18(17)2)25(35)27(36)31-28-24-23(39-16-40-28)26(38-6)29(4,5)21(41-24)14-20(32)12-10-8-7-9-11-13-22(33)34/h7,9,11,13,18-21,23-26,28,32,35,37H,1,8,10,12,14-16H2,2-6H3,(H,31,36)(H,33,34)/b9-7+,13-11+/t18-,19-,20-,21-,23+,24+,25-,26-,28+,30-/m1/s1
InChIKey: HVIHVRPOZWQVBV-MIQYJIFHSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Theonella swinhoei | Theonella | Theonellidae | Tetractinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 597.7020000000002
TPSA？: 176.73
MolLogP？: 2.6194000000000006
Number of H-Donors: 5
Number of H-Acceptors: 10
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|