(2S,4aR,4bR,6aS,12bS,12cS,14aS)-4a-demethylpaspaline-4a-carboxylic acid
AlkaPlorer ID: AK075904
Synonym: 'Indole-diterpenoid 2'
IUPAC Name: (1S,2S,5S,7S,10R,11R,14S)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraene-10-carboxylic acid
Structure
SMILES: CC(C)(O)[C@@H]1CC[C@]2(C(=O)O)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2CC4=C(NC5=CC=CC=C45)[C@@]23C)O1
InChI: InChI=1S/C28H37NO4/c1-25(2,32)21-12-14-28(24(30)31)20-10-9-16-15-18-17-7-5-6-8-19(17)29-23(18)27(16,4)26(20,3)13-11-22(28)33-21/h5-8,16,20-22,29,32H,9-15H2,1-4H3,(H,30,31)/t16-,20+,21-,22-,26-,27+,28+/m0/s1
InChIKey: QHCUDWQJVPGPRW-JKEWKBHPSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Penicillium camemberti | Penicillium | Aspergillaceae | Eurotiales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 451.6070000000002
TPSA？: 82.55
MolLogP？: 5.197500000000004
Number of H-Donors: 3
Number of H-Acceptors: 3
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Influenza A virus (A/Puerto Rico/8/1934(H1N1)) | Influenza A virus (A/Puerto Rico/8/1934(H1N1)) | IC50 | 38900.0 | nM | 10.1021/np400304q |