Phyto4Health

Rosmaquinone B

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL1082065
PubChem: 46883407
IUPAC: (1R,8S,9S,10S)-8-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),5-diene-3,4,15-trione
Standard InChI: InChI=1S/C21H26O5/c1-10(2)11-9-12-13(15(23)14(11)22)21-8-6-7-20(3,4)18(21)17(16(12)25-5)26-19(21)24/h9-10,16-18H,6-8H2,1-5H3/t16-,17+,18-,21-/m0/s1
Standard InChI Key: CEYZNONDZLXUNG-NYUBLWNDSA-N
SMILES: CO[C@H]1C2=C(C(=O)C(=O)C(=C2)C(C)C)[C@@]23[C@@H]([C@@H]1OC2=O)C(C)(C)CCC3

Molecular propeties

AlogP: 2.78
Hydrogen bonds acceptors: 5
Hydrogen bonds donors: 0
Rotatable bonds: 2
Number of rings: 4
Molecular Weight: 358.18
Topological polar surface area: 69.7
Number of aromatic rings: 0
Fsp3: 0.571
Number of carbons: 21

Plant sources

Part of plant Plant name Ref.
PlantRosmarinus officinalis

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.