Phyto4Health

Carenolide N-3

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL229203
PubChem: 16756312
IUPAC: 3-[(1S,3R,5R,7S,8R,11R,12S,15S,17R)-15-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-8,12-dimethyl-2,6-dioxahexacyclo[9.8.0.01,3.03,8.05,7.012,17]nonadecan-7-yl]-2H-furan-5-one
Standard InChI: InChI=1S/C30H42O8/c1-16-25(32)20(33-4)13-24(35-16)36-19-6-8-26(2)17(11-19)5-10-28-21(26)7-9-27(3)29(28,38-28)14-22-30(27,37-22)18-12-23(31)34-15-18/h12,16-17,19-22,24-25,32H,5-11,13-15H2,1-4H3/t16-,17-,19+,20-,21-,22-,24+,25+,26+,27+,28+,29-,30-/m1/s1
Standard InChI Key: SEHQMXOXGIZASS-KMNGBJDXSA-N
SMILES: CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@]24[C@@H]3CC[C@]3([C@]4(O2)C[C@@H]2[C@]3(O2)C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C

Molecular propeties

AlogP: 3.43
Hydrogen bonds acceptors: 8
Hydrogen bonds donors: 1
Rotatable bonds: 4
Number of rings: 8
Molecular Weight: 530.29
Topological polar surface area: 99.3
Number of aromatic rings: 0
Fsp3: 0.867
Number of carbons: 30

Plant sources

Part of plant Plant name Ref.
PlantMalva sylvestris
PlantNerium oleander
PlantNerium oleander

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.