Phyto4Health

Thiobinupharidine

Representations & DB's id

ChEBI: CHEBI:9548
ChEMBL: CHEMBL423545
PubChem: 442554
IUPAC: (3S,4S,6S,6S,9R,9R,9aS,9aS)-6,6-Di(3-furyl)-9,9-dimethyldodecahydro-2H,2H-dispiro[quinolizine-3,2-thiophene-4,3-quinolizine]
Standard InChI: InChI=1S/C30H42N2O2S/c1-21-3-5-27(23-9-13-33-15-23)31-18-29(11-7-25(21)31)17-30(35-20-29)12-8-26-22(2)4-6-28(32(26)19-30)24-10-14-34-16-24/h9-10,13-16,21-22,25-28H,3-8,11-12,17-20H2,1-2H3/t21-,22-,25+,26+,27+,28+,29+,30+/m1/s1
Standard InChI Key: WBMOHCBEBDKSBI-JYZUVFRYSA-N
SMILES: C[C@@H]1CC[C@H](N2[C@H]1CC[C@]1(C2)CS[C@]2(C1)CC[C@@H]1N(C2)[C@@H](CC[C@H]1C)c1cocc1)c1cocc1

Molecular propeties

AlogP: 7.31
Hydrogen bonds acceptors: 5
Hydrogen bonds donors: 0
Rotatable bonds: 2
Number of rings: 7
Molecular Weight: 494.3
Topological polar surface area: 58.1
Number of aromatic rings: 2
Fsp3: 0.733
Number of carbons: 30

Plant sources

Part of plant Plant name Ref.
PlantAchillea millefolium

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.