(2S,3R,4R,4aS,4bR,6aS,12bS,12cS,14aS)-4a-demethylpaspaline-3,4,4a-triol
AlkaPlorer ID: AK044169
Synonym: 'Indole-diterpenoid 3'
IUPAC Name: (1S,2S,5S,7S,8R,9R,10S,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-8,9,10-triol
Structure
SMILES: CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4CC5=C(NC6=CC=CC=C56)[C@@]43C)[C@]2(O)[C@H](O)[C@H]1O
InChI: InChI=1S/C27H37NO5/c1-24(2,31)23-20(29)22(30)27(32)18-10-9-14-13-16-15-7-5-6-8-17(15)28-21(16)26(14,4)25(18,3)12-11-19(27)33-23/h5-8,14,18-20,22-23,28-32H,9-13H2,1-4H3/t14-,18+,19-,20+,22+,23-,25-,26+,27+/m0/s1
InChIKey: LQDPZVYIZKOAPV-BCHUPDFZSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Penicillium camemberti | Penicillium | Aspergillaceae | Eurotiales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 455.5950000000001
TPSA？: 105.94
MolLogP？: 2.799200000000001
Number of H-Donors: 5
Number of H-Acceptors: 5
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 | 32200.0 | nM | 10.1021/np400304q |