Phyto4Health

Taxumairol B

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL516669
PubChem: 10053709
IUPAC: [(1'S,2R,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',10',13'-triacetyloxy-1',7',9'-trihydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] acetate
Standard InChI: InChI=1S/C28H40O12/c1-12-17(37-13(2)29)10-28(35)24(40-16(5)32)22-26(8,18(33)9-19(38-14(3)30)27(22)11-36-27)23(34)21(39-15(4)31)20(12)25(28,6)7/h17-19,21-24,33-35H,9-11H2,1-8H3/t17-,18-,19-,21+,22-,23-,24-,26+,27+,28+/m0/s1
Standard InChI Key: WJMBBODKITXTJA-HIRGMTDPSA-N
SMILES: CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)C)[C@@H]3[C@]4(OC4)[C@@H](OC(=O)C)C[C@@H]([C@]3([C@H]([C@@H](C(=C1C)C2(C)C)OC(=O)C)O)C)O

Molecular propeties

AlogP: 0.72
Hydrogen bonds acceptors: 12
Hydrogen bonds donors: 3
Rotatable bonds: 4
Number of rings: 4
Molecular Weight: 568.25
Topological polar surface area: 178
Number of aromatic rings: 0
Fsp3: 0.786
Number of carbons: 28

Plant sources

Part of plant Plant name Ref.
PlantLobelia inflata

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.