Phyto4Health

Taxumairol W

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL509489
PubChem: 10918805
IUPAC: [(1R,2S,3S,5S,8R,9R,10R,11S,13R,16S)-2,8,16-triacetyloxy-5,9-dihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-yl] acetate
Standard InChI: InChI=1S/C28H40O12/c1-12-17(33)10-27(25(6,7)35)20(12)21(38-14(3)30)23(34)26(8)18(37-13(2)29)9-19-28(11-36-19,40-16(5)32)22(26)24(27)39-15(4)31/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: PQDWVOZKMNDPAX-WIVJNIQDSA-N
SMILES: CC(=O)O[C@H]1[C@H](O)[C@]2(C)[C@@H](OC(=O)C)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C1=C(C)[C@H](C2)O)C(O)(C)C)OC(=O)C)(CO3)OC(=O)C

Molecular propeties

AlogP: 0.72
Hydrogen bonds acceptors: 12
Hydrogen bonds donors: 3
Rotatable bonds: 5
Number of rings: 4
Molecular Weight: 568.25
Topological polar surface area: 175
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.