Phyto4Health

Beta-Sitosterol

Representations & DB's id

ChEBI: CHEBI:27693
ChEMBL: CHEMBL221542
PubChem: 222284
IUPAC: (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Standard InChI: InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
Standard InChI Key: KZJWDPNRJALLNS-VJSFXXLFSA-N
SMILES: CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C

Molecular propeties

AlogP: 8.02
Hydrogen bonds acceptors: 1
Hydrogen bonds donors: 1
Rotatable bonds: 6
Number of rings: 4
Molecular Weight: 414.39
Topological polar surface area: 20.2
Number of aromatic rings: 0
Fsp3: 0.931
Number of carbons: 29

Plant sources

Part of plant Plant name Ref.
FruitVitis vinifera
SeedVitis vinifera
PlantGratiola officinalis
PlantGentiana lutea
LeafBrassica juncea
SeedPunica granatum
LeafPunica granatum
FruitPunica granatum
FlowerPunica granatum
Stem BarkPunica granatum
BarkPunica granatum
SeedPunica granatum
LeafPunica granatum
FruitPunica granatum
FlowerPunica granatum
Stem BarkPunica granatum
BarkPunica granatum
BarkQuercus robur
RootPanax ginseng
RhizomePanax ginseng
FruitPanax ginseng
PlantAcorus calamus
RootPanax ginseng
RhizomePanax ginseng
FruitPanax ginseng
PlantRhamnus cathartica
PlantSalix alba
PlantGymnadenia conopsea
Seed OilSesamum indicum
SeedSesamum indicum
SeedLinum usitatissimum
PlantArachis hypogaea
PlantArnica foliosa
PlantArctium lappa
Seed OilRubus idaeus
PlantMalva rotundifolia
RootOcimum gratissimum
PlantCitrus unshiu
Tissue CultureMelissa officinalis
PlantTussilago farfara
FlowerTaraxacum officinale
RootTaraxacum officinale
PlantTaraxacum officinale
PlantNerium oleander
PlantJuglans regia
SeedJuglans regia
PlantOrthosiphon stamineus
FruitCapsicum annuum
PlantCapsicum annuum
LeafPrunus persica
PlantConium maculatum
PlantRhaponticum carthamoides
PlantPolemonium caeruleum
PlantCotinus coggygria
RootGlycyrrhiza glabra
PlantGlycyrrhiza glabra
ShootGlycyrrhiza glabra
RootGlycyrrhiza uralensis
PlantUngernia victoris
PlantViola odorata
RootValeriana officinalis
PlantValeriana officinalis
RhizomeValeriana officinalis
PlantBidens tripartita
PlantPrunus padus
PlantMalus sylvestris

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.
IC50100000 nMCytochrome P450 3A4P08684
IC50100000 nMCytochrome P450 2D6P10635
IC5028840 nMDipeptidyl peptidase IVP27487
Others98.8 %Isocitrate dehydrogenase [NADP] cytoplasmicO75874
Others104.9 %Isocitrate dehydrogenase [NADP] cytoplasmicO75874