Phyto4Health

Macrocarpal I

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL462241
PubChem: 10028546
IUPAC: 5-[(1S)-1-[(1S,4R,4aR,6R,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
Standard InChI: InChI=1S/C28H42O7/c1-15(2)11-17(22-24(32)18(13-29)23(31)19(14-30)25(22)33)20-8-10-28(6,35)21-12-16(26(3,4)34)7-9-27(20,21)5/h13-17,20-21,31-35H,7-12H2,1-6H3/t16-,17+,20+,21-,27+,28-/m1/s1
Standard InChI Key: PXQFFMATXFLUPK-CHKSIUCGSA-N
SMILES: O=Cc1c(O)c([C@H]([C@@H]2CC[C@@]([C@H]3[C@@]2(C)CC[C@H](C3)C(O)(C)C)(C)O)CC(C)C)c(c(c1O)C=O)O

Molecular propeties

AlogP: 4.91
Hydrogen bonds acceptors: 7
Hydrogen bonds donors: 5
Rotatable bonds: 7
Number of rings: 3
Molecular Weight: 490.29
Topological polar surface area: 135
Number of aromatic rings: 1
Fsp3: 0.714
Number of carbons: 28

Plant sources

Part of plant Plant name Ref.
PlantEucalyptus globulus

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.