Phyto4Health

Neridienone A

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL375572
PubChem: 100630
IUPAC: (8R,9S,10R,12R,13S,14S)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
Standard InChI: InChI=1S/C21H26O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h4-6,10,15,17-19,24H,7-9,11H2,1-3H3/t15-,17-,18-,19+,20-,21+/m0/s1
Standard InChI Key: UYGZZVKOVWATFR-GGLFOPPFSA-N
SMILES: O=C1CC[C@]2(C(=C1)C=C[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@H]1CC=C2C(=O)C)C)C

Molecular propeties

AlogP: 3.39
Hydrogen bonds acceptors: 3
Hydrogen bonds donors: 1
Rotatable bonds: 1
Number of rings: 4
Molecular Weight: 326.19
Topological polar surface area: 54.4
Number of aromatic rings: 0
Fsp3: 0.619
Number of carbons: 21

Plant sources

Part of plant Plant name Ref.
PlantMalva sylvestris
PlantNerium oleander

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.