Daucosterol

CNP0324146.1 · C35H60O6 · View on COCONUT ↗

2D Structure

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Identifiers

Name	Daucosterol
IUPAC Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[[(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-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
COCONUT ID	CNP0324146.1
CAS	474-58-8
InChIKey	NPJICTMALKLTFW-OFUAXYCQSA-N
InChI	InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1
SMILES	CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

Properties

Molecular Formula	C35H60O6
Molecular Weight	576.86
Exact Mass	576.43899
Log P (ALogP)	5.85
TPSA	99.38
H-Bond Donors / Acceptors	4 / 6
Rotatable Bonds	9
Lipinski's Rule of 5 Violations	2
QED Drug-likeness	0.26
NP-likeness	2.69

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

Ocimum sanctum	as “Ocimum tenuiflorum” in COCONUT
Callicarpa macrophylla	as “Callicarpa Macrophylla” in COCONUT
Bacopa monnieri	as “Bacopa monnieri” in COCONUT
Centella asiatica	as “Centella asiatica” in COCONUT
Lagerstroemia speciosa	as “Lagerstroemia speciosa” in COCONUT
Papaver somniferum	as “Papaver somniferum” in COCONUT
Tagetes erecta	as “Tagetes erecta” 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
Acorus calamus	as “Acorus calamus” in COCONUT
Artemisia annua	as “Artemisia annua L.” in COCONUT
Foeniculum vulgare	as “Foeniculum vulgare” in COCONUT
Daucus carota	as “Daucus carota” in COCONUT
Mentha Arvensis	as “Mentha arvensis” in COCONUT
Salvia officinalis	as “Salvia officinalis” in COCONUT
Viola odorata	as “Viola odorata” in COCONUT
Ocimum tenuiflorum	as “Ocimum tenuiflorum” in COCONUT
Azadirachta indica	as “Azadirachta indica” in COCONUT
Vitex negundo	as “Vitex negundo” in COCONUT
Terminalia chebula	as “Terminalia chebula” 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
Oryza sativa	as “Oryza sativa” in COCONUT
Saraca asoca	as “Saraca asoca” in COCONUT

References (1100)

Showing 40 of 1100. 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