Molecule

121994-52-3

AlkaPlorer ID: AK028938

Synonym: '', 'Smenospongiarine', '5-epi-smenospongiarine'

IUPAC Name: 3-[[(1R,2S,4aR,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione

Structure

SMILES: C=C1CCC[C@H]2[C@](C)(CC3=C(O)C(=O)C=C(NCCC(C)C)C3=O)[C@@H](C)CC[C@@]12C

InChI: InChI=1S/C26H39NO3/c1-16(2)11-13-27-20-14-21(28)24(30)19(23(20)29)15-26(6)18(4)10-12-25(5)17(3)8-7-9-22(25)26/h14,16,18,22,27,30H,3,7-13,15H2,1-2,4-6H3/t18-,22+,25-,26+/m0/s1

InChIKey: VNDCVHMWISOLKI-NZZVAQPWSA-N

Reference

Promotion of IL-8 production in PMA-stimulated HL-60 cells by sesquiterpene quinones from a marine sponge, Hippospongia sp.

LOTUS: LTS0081045

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
None	None	Spongiidae	Dictyoceratida	Demospongiae	Porifera	Metazoa	Eukaryota

Properties Information

Molecule Weight: 413.60200000000026

TPSA？: 66.4

MolLogP？: 5.658800000000006

Number of H-Donors: 2

Number of H-Acceptors: 4

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi