Phyto4Health

[(1R,2S,5S,6R,9S,10S,11R,13R)-5-Hydroxy-9-methyl-10-[(E)-2-methylbut-2-enoyl]oxy-14-methylidene-4-oxo-3,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecan-5-yl]methyl (Z)-2-methylbut-2-enoate

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL251088
PubChem: 44445506
IUPAC: [(1R,2S,5S,6R,9S,10S,11R,13R)-5-hydroxy-9-methyl-10-[(E)-2-methylbut-2-enoyl]oxy-14-methylidene-4-oxo-3,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecan-5-yl]methyl (Z)-2-methylbut-2-enoate
Standard InChI: InChI=1S/C25H32O8/c1-7-12(3)21(26)30-11-25(29)15-9-10-24(6)16(18(15)32-23(25)28)14(5)17-19(31-17)20(24)33-22(27)13(4)8-2/h7-8,15-20,29H,5,9-11H2,1-4,6H3/b12-7-,13-8+/t15-,16+,17-,18-,19-,20-,24+,25-/m1/s1
Standard InChI Key: KUJBZYFVSIIWFZ-ORAOACIHSA-N
SMILES: C/C=C(C(=O)OC[C@]1(O)C(=O)O[C@@H]2[C@H]1CC[C@]1([C@H]2C(=C)[C@@H]2[C@H]([C@H]1OC(=O)/C(=C/C)/C)O2)C)/C

Molecular propeties

AlogP: 2.4
Hydrogen bonds acceptors: 8
Hydrogen bonds donors: 1
Rotatable bonds: 5
Number of rings: 4
Molecular Weight: 460.21
Topological polar surface area: 112
Number of aromatic rings: 0
Fsp3: 0.64
Number of carbons: 25

Plant sources

Part of plant Plant name Ref.
PlantFerula varia

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.
Others169 %P-glycoprotein 1P08183