Phyto4Health

(3S,6S,8R,10R,12R,14R)-17-((S)-1-Hydroxy-1,5-Dimethyl-Hex-4-Enyl)-4,4,8,10,14-Pentamethyl-Hexadecahydro-Cyclopenta[A]Phenanthrene-3,6,12-Triol

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL28423
PubChem: 24996147
IUPAC: (3S,6S,8R,10R,12R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
Standard InChI: InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19?,20-,21+,22?,23+,24?,25?,27-,28-,29-,30+/m1/s1
Standard InChI Key: SHCBCKBYTHZQGZ-BPPFZSPTSA-N
SMILES: CC(=CCC[C@@](C1CC[C@@]2(C1[C@H](O)CC1[C@@]2(C)C[C@@H](C2[C@]1(C)CC[C@@H](C2(C)C)O)O)C)(O)C)C

Molecular propeties

AlogP: 5.47
Hydrogen bonds acceptors: 4
Hydrogen bonds donors: 4
Rotatable bonds: 4
Number of rings: 4
Molecular Weight: 476.39
Topological polar surface area: 80.9
Number of aromatic rings: 0
Fsp3: 0.933
Number of carbons: 30

Plant sources

Part of plant Plant name Ref.
PlantPanax ginseng

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.