Phyto4Health

Orthosiphol M

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL450421
PubChem: 10030927
IUPAC: [(2S,3S,4R,4aS,4bR,7R,8aR,9R,10aS)-3,9-diacetyloxy-7-ethenyl-2,8a-dihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate
Standard InChI: InChI=1S/C31H38O10/c1-8-29(6)15-19(34)23-30(7)20(14-21(39-16(2)32)31(23,38)27(29)37)28(4,5)24(35)22(40-17(3)33)25(30)41-26(36)18-12-10-9-11-13-18/h8-13,20-25,35,38H,1,14-15H2,2-7H3/t20-,21+,22-,23+,24+,25-,29-,30-,31-/m0/s1
Standard InChI Key: GTEFXIUCQAABAV-FYEHOKTBSA-N
SMILES: C=C[C@@]1(C)CC(=O)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C)[C@H](C1(C)C)O

Molecular propeties

AlogP: 2.58
Hydrogen bonds acceptors: 10
Hydrogen bonds donors: 2
Rotatable bonds: 5
Number of rings: 4
Molecular Weight: 570.25
Topological polar surface area: 154
Number of aromatic rings: 1
Fsp3: 0.581
Number of carbons: 31

Plant sources

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

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.