Phyto4Health

Macrocarpal B

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL396848
PubChem: 454458
IUPAC: 5-[(1S)-1-[(1aR,4R,4aR,7S,7aS,7bR)-4-hydroxy-1,1,4,7-tetramethyl-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/C28H40O6/c1-14(2)11-19(20-24(32)15(12-29)23(31)16(13-30)25(20)33)27(5)9-7-18-22(27)21-17(26(21,3)4)8-10-28(18,6)34/h12-14,17-19,21-22,31-34H,7-11H2,1-6H3/t17-,18-,19-,21-,22-,27-,28-/m1/s1
Standard InChI Key: IBLPTYJTKWQCDX-NGLILROZSA-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)CC[C@@]2(C)O)CC(C)C

Molecular propeties

AlogP: 5.41
Hydrogen bonds acceptors: 6
Hydrogen bonds donors: 4
Rotatable bonds: 6
Number of rings: 4
Molecular Weight: 472.28
Topological polar surface area: 115
Number of aromatic rings: 1
Fsp3: 0.714
Number of carbons: 28

Plant sources

Part of plant Plant name Ref.
PlantEucalyptus globulus
PlantEucalyptus globulus

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.