Phyto4Health

Orthosiphol Y

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL523730
PubChem: 11144807
IUPAC: [(4aR,4bS,5R,7R,8aR,9R,10aR)-3-acetyloxy-7-ethenyl-5,8a-dihydroxy-1,1,4a,7-tetramethyl-2,8-dioxo-4b,5,6,9,10,10a-hexahydrophenanthren-9-yl] acetate
Standard InChI: InChI=1S/C24H32O8/c1-8-22(6)10-14(27)18-23(7)11-15(31-12(2)25)19(28)21(4,5)16(23)9-17(32-13(3)26)24(18,30)20(22)29/h8,11,14,16-18,27,30H,1,9-10H2,2-7H3/t14-,16+,17-,18-,22+,23+,24+/m1/s1
Standard InChI Key: HPYXDZBUORPUPP-FBZJSPOMSA-N
SMILES: C=C[C@@]1(C)C[C@@H](O)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)C=C(OC(=O)C)C(=O)C1(C)C

Molecular propeties

AlogP: 1.87
Hydrogen bonds acceptors: 8
Hydrogen bonds donors: 2
Rotatable bonds: 3
Number of rings: 3
Molecular Weight: 448.21
Topological polar surface area: 127
Number of aromatic rings: 0
Fsp3: 0.667
Number of carbons: 24

Plant sources

Part of plant Plant name Ref.
PlantOrthosiphon stamineus
PlantOrthosiphon stamineus
PlantOrthosiphon stamineus
PlantOryza sativa
PlantFerula assa-foetida

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.