Phyto4Health

Macrocarpal D

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL460117
PubChem: 44566862
IUPAC: 5-[(1R)-1-[(1R,3aR,4R,7R)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-3,3a,4,5,6,7-hexahydro-2H-azulen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
Standard InChI: InChI=1S/C28H40O6/c1-15(2)11-22(23-25(32)19(13-29)24(31)20(14-30)26(23)33)28(6)10-9-18-16(3)7-8-17(12-21(18)28)27(4,5)34/h12-18,22,31-34H,7-11H2,1-6H3/t16-,17-,18-,22+,28+/m1/s1
Standard InChI Key: VUKIJLQDSQXHDI-HTBABXNNSA-N
SMILES: O=Cc1c(O)c(c(c(c1O)C=O)O)[C@@H]([C@@]1(C)CC[C@H]2C1=C[C@@H](CC[C@H]2C)C(O)(C)C)CC(C)C

Molecular propeties

AlogP: 5.72
Hydrogen bonds acceptors: 6
Hydrogen bonds donors: 4
Rotatable bonds: 7
Number of rings: 3
Molecular Weight: 472.28
Topological polar surface area: 115
Number of aromatic rings: 1
Fsp3: 0.643
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.