Phyto4Health

Macrocarpal H

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL518509
PubChem: 10719242
IUPAC: 5-[(1S)-1-[(1S,4aS,6R,8aS)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
Standard InChI: InChI=1S/C28H40O6/c1-15(2)11-18(23-25(32)19(13-29)24(31)20(14-30)26(23)33)21-8-7-16(3)22-12-17(27(4,5)34)9-10-28(21,22)6/h13-15,17-18,21-22,31-34H,3,7-12H2,1-2,4-6H3/t17-,18+,21+,22+,28+/m1/s1
Standard InChI Key: OOAOETHJYYAVCC-GNLPDQNGSA-N
SMILES: O=Cc1c(O)c([C@H]([C@@H]2CCC(=C)[C@H]3[C@@]2(C)CC[C@H](C3)C(O)(C)C)CC(C)C)c(c(c1O)C=O)O

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.