Phyto4Health

3-Beta-Hydroxyergost-5,24(28)-Diene

Representations & DB's id

ChEBI: CHEBI:19812
ChEMBL: CHEMBL477971
PubChem: 92113
IUPAC: (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Standard InChI: InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1
Standard InChI Key: INDVLXYUCBVVKW-PXBBAZSNSA-N
SMILES: O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)C1)C

Molecular propeties

AlogP: 7.55
Hydrogen bonds acceptors: 1
Hydrogen bonds donors: 1
Rotatable bonds: 5
Number of rings: 4
Molecular Weight: 398.35
Topological polar surface area: 20.2
Number of aromatic rings: 0
Fsp3: 0.857
Number of carbons: 28

Plant sources

Part of plant Plant name Ref.
PlantCalendula officinalis

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.