Phyto4Health

14-Deoxo-14-O-Acetylorthosiphol Y

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL464116
PubChem: 21578028
IUPAC: [(4aR,4bS,5R,7R,8S,8aR,9R,10aR)-3,8-diacetyloxy-7-ethenyl-5,8a-dihydroxy-1,1,4a,7-tetramethyl-2-oxo-5,6,8,9,10,10a-hexahydro-4bH-phenanthren-9-yl] acetate
Standard InChI: InChI=1S/C26H36O9/c1-9-24(7)11-16(30)20-25(8)12-17(33-13(2)27)21(31)23(5,6)18(25)10-19(34-14(3)28)26(20,32)22(24)35-15(4)29/h9,12,16,18-20,22,30,32H,1,10-11H2,2-8H3/t16-,18+,19-,20-,22+,24+,25+,26+/m1/s1
Standard InChI Key: NGVCCVAPMLTLBG-PVWLZHGISA-N
SMILES: C=C[C@@]1(C)C[C@@H](O)[C@H]2[C@@]([C@H]1OC(=O)C)(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: 2.24
Hydrogen bonds acceptors: 9
Hydrogen bonds donors: 2
Rotatable bonds: 4
Number of rings: 3
Molecular Weight: 492.24
Topological polar surface area: 136
Number of aromatic rings: 0
Fsp3: 0.692
Number of carbons: 26

Plant sources

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

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.