Phyto4Health

Macrocarpal C

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL466994
PubChem: 454459
IUPAC: 5-[(1R)-1-[(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
Standard InChI: InChI=1S/C28H38O5/c1-14(2)11-20(21-25(32)17(12-29)24(31)18(13-30)26(21)33)28(6)10-9-16-15(3)7-8-19-23(22(16)28)27(19,4)5/h12-14,16,19-20,22-23,31-33H,3,7-11H2,1-2,4-6H3/t16-,19+,20-,22+,23+,28+/m0/s1
Standard InChI Key: IEWHEHWXBLPFER-HUCVFKCKSA-N
SMILES: O=Cc1c(O)c(c(c(c1O)C=O)O)[C@@H]([C@@]1(C)CC[C@@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CCC2=C)CC(C)C

Molecular propeties

AlogP: 6.21
Hydrogen bonds acceptors: 5
Hydrogen bonds donors: 3
Rotatable bonds: 6
Number of rings: 4
Molecular Weight: 454.27
Topological polar surface area: 94.8
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.