8-hydroxy-4b-(hydroxymethyl)-7,10a-dimethyl-4bH,5H,6H,6aH,9H,10H,10aH,10bH,11H,12H-naphtho[1,2-h]isoquinoline-9,12-dione
AlkaPlorer ID: AK123492
Synonym: None
IUPAC Name: (4bS,6aR,10aR,10bR)-8-hydroxy-4b-(hydroxymethyl)-7,10a-dimethyl-5,6,6a,10,10b,11-hexahydronaphtho[1,2-h]isoquinoline-9,12-dione
Structure
SMILES: CC1=C(O)C(=O)C[C@@]2(C)[C@H]1CC[C@@]1(CO)C3=CN=CC=C3C(=O)C[C@@H]12
InChI: InChI=1S/C20H23NO4/c1-11-13-3-5-20(10-22)14-9-21-6-4-12(14)15(23)7-17(20)19(13,2)8-16(24)18(11)25/h4,6,9,13,17,22,25H,3,5,7-8,10H2,1-2H3/t13-,17+,19-,20+/m0/s1
InChIKey: WWOXAHBDNXJAHA-YXHXOZEPSA-N
Reference
Spongiapyridine and Related Spongians Isolated from an Indonesian <i>Spongia</i> sp.
PubChem CID: 118708022
LOTUS: LTS0003971
NPASS: NPC471997
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | None | Spongiidae | Dictyoceratida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 341.4070000000001
TPSA？: 87.49000000000001
MolLogP？: 2.735400000000001
Number of H-Donors: 2
Number of H-Acceptors: 5
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Beta-secretase 1 | Inhibition | nan | % | 10.1021/np500256w |
| Homo sapiens | Cytochrome P450 19A1 | Inhibition | 50.0 | % | 10.1021/np500256w |
| Homo sapiens | Nuclear factor NF-kappa-B complex | ED50 | 50.0 | uM | 10.1021/np500256w |
| Mus musculus | Nitric oxide synthase, inducible | Inhibition | nan | % | 10.1021/np500256w |