BETA-SITOSTEROL

CNP0236620.1 · C29H50O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name	BETA-SITOSTEROL
IUPAC Name	(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R},4~{R})-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
COCONUT ID	CNP0236620.1
CAS	83-46-5, 76772-70-8
InChIKey	KZJWDPNRJALLNS-VJSFXXLFSA-N
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
SMILES	CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

Properties

Molecular Formula	C29H50O
Molecular Weight	414.72
Exact Mass	414.38617
Log P (ALogP)	8.02
TPSA	20.23
H-Bond Donors / Acceptors	1 / 1
Rotatable Bonds	6
Lipinski's Rule of 5 Violations	1
QED Drug-likeness	0.44
NP-likeness	2.68

Classification

NP Pathway	Terpenoids
NP Superclass	Steroids
NP Class	Stigmastane steroids
Chemical Superclass	Lipids and lipid-like molecules
Chemical Class	Steroids and steroid derivatives
Chemical Subclass	Stigmastanes and derivatives

Reported in GR-MAPs Plants

Andrographis paniculata	as “Andrographis Paniculata” in COCONUT
Callicarpa macrophylla	as “Callicarpa Macrophylla” in COCONUT
Catharanthus roseus	as “Catharanthus roseus” in COCONUT
Centella asiatica	as “Centella asiatica” in COCONUT
Cymbopogon flexuosus	as “Cymbopogon Flexuosus” in COCONUT
Lagerstroemia speciosa	as “Lagerstroemia speciosa” in COCONUT
Tagetes erecta	as “Tagetes erecta” in COCONUT
Nicotiana tabacum	as “Nicotiana tabacum” in COCONUT
Ocimum basilicum	as “Ocimum basilicum” in COCONUT
Arabidopsis thaliana	as “Arabidopsis thaliana” in COCONUT
Terminalia arjuna	as “Terminalia arjuna” in COCONUT
Withania somnifera	as “Withania somnifera” in COCONUT
Matricaria chamomilla	as “Chamomilla recutita; Matricaria chamomilla” in COCONUT
Murraya koenigii	as “Murraya koenigii” in COCONUT
Acorus calamus	as “Acorus calamus” in COCONUT
Artemisia annua	as “Artemisia Annua; Artemisia annua L.” in COCONUT
Foeniculum vulgare	as “Foeniculum vulgare” in COCONUT
Daucus carota	as “Daucus carota” in COCONUT
Salvia officinalis	as “Salvia officinalis” in COCONUT
Viola odorata	as “Viola odorata” in COCONUT
Plantago ovata	as “Plantago ovata” in COCONUT
Piper auritum	as “Piper auritum” in COCONUT
Tephrosia purpurea	as “Tephrosia Purpurea” in COCONUT
Azadirachta indica	as “Azadirachta indica” in COCONUT
Vitex negundo	as “Vitex negundo; Vitex negundo var. cannabifolia” in COCONUT
Tinospora cordifolia	as “Tinospora cordifolia” in COCONUT
Chlorophytum brovillianum	as “Chlorophytum borivilianum” in COCONUT
Cymbopogon martini	as “Cymbopogon martinii” in COCONUT
Eucalyptus citriodora	as “Corymbia citriodora; Eucalyptus citriodora” in COCONUT
Emblica officinalis	as “Phyllanthus emblica” in COCONUT
Hibiscus rosa-sinensis	as “Hibiscus × rosa-sinensis” in COCONUT
Piper solmsianum	as “Piper solmsianum” in COCONUT
Canabis Sativa	as “Cannabis sativa” in COCONUT
Rauvolfia serpentina	as “Rauvolfia serpentina” in COCONUT
Oryza sativa	as “Oryza sativa” in COCONUT
Gossypium hirsutum	as “Gossypium hirsutum” in COCONUT
Solanum lycopersicum	as “Solanum lycopersicum” in COCONUT
Saraca asoca	as “Saraca asoca” in COCONUT

References (2653)

Showing 40 of 2653. See all references on COCONUT.

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.

COCONUT Compound