acompound

Showing entry for Calenduladiol

General Compound Information
BXGC Id	BXGC0003446
Compound Name	Calenduladiol
Structure
Formula	C30H50O2
InchiKey	AJBZENLMTKDAEK-SKESNUHASA-N
SMILES	CC(=C)[C@@H]1CC[C@@]2(C)[C@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2O
Inchi	InChI=1S/C30H50O2/c1-18(2)19-11-14-28(6)24(32)17-30(8)20(25(19)28)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21-,22+,23-,24-,25+,27-,28+,29+,30+/m0/s1
IUPAC	(1R,2R,4S,5S,8R,9R,10R,13R,14R,17S,19R)-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,1?.0?,?.01?,1?]henicosane-4,17-diol
Molecular Weight	442.72
Pubchem Id	461835
Chembl Id	CHEMBL462795

Targets of Information Source

DrugBank

n.a

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Groups	Target Type
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Groups	Target Type

PDB

n.a

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	Ka M-1
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	Ka M-1

Binding DB

50019002

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	EC50 nM
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	EC50 nM
reviewed	BXGT006139	Acetylcholinesterase	reviewed		ache	-	>200000	-	-
reviewed	BXGT011959	Cholinesterase	reviewed		BCHE	-	>200000	-	-

CHEMBL

CHEMBL462795

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	width="10%">Type	Relation	value	Units
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Type	Relation	value	Units
P81908	BXGT011959	Cholinesterase	reviewed	-	BCHE	IC50	'>'	200000	nM
P04058	BXGT006139	Acetylcholinesterase	reviewed	-	ache	IC50	'>'	200000	nM
P81908	BXGT011959	Cholinesterase	reviewed	-	BCHE	Inhibition	'='	42	%
P04058	BXGT006139	Acetylcholinesterase	reviewed	-	ache	Inhibition	'='	8	%

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00086	Sunflower	Helianthus annuus	Herbs and Spices
BXGF00887	Citrus hybr	Citrus hybr	Others
BXGF01031	Epimedium sagittatum	Epimedium sagittatum	Medicinal Plant
BXGF01133	Incarvillea emodi	Incarvillea emodi	Others
BXGF01303	Amaioua guianensis	Amaioua guianensis	Human Edible Plant
BXGF01547	Notholaena peninsularis	Notholaena peninsularis	Others
BXGF01584	Pinus sitchensis	Pinus sitchensis	Others
BXGF01615	Mcneillia graminifolia	Mcneillia graminifolia	Others
BXGF01648	Iris pallida	Iris pallida	Medicinal Plant
BXGF01700	Eriogonum nudum	Eriogonum nudum	Others
BXGF01734	Calanthe arisanensis	Calanthe arisanensis	Others
BXGF01774	Veratrum eschscholtzii	Veratrum eschscholtzii	Others
BXGF01875	Santolina rosmarinifolia	Santolina rosmarinifolia	Medicinal Plant
BXGF01985	Euphorbia balsamifera	Euphorbia balsamifera	Medicinal Plant
BXGF02015	Mucuna sloanei	Mucuna sloanei	Human Edible Plant
BXGF02046	Senecio othonniformis	Senecio othonniformis	Others
BXGF02079	Pyrus x bretschneideri	Pyrus x bretschneideri	Others
BXGF02096	Senecio coahuilensis	Senecio coahuilensis	Others
BXGF02117	Solidago chinensis	Solidago chinensis	Others
BXGF02146	Chrysosplenium oppositifolium	Chrysosplenium oppositifolium	Medicinal Plant
BXGF02195	Swertia decora	Swertia decora	Others
BXGF02219	Serratula xeranthemoides	Serratula xeranthemoides	Others
BXGF02239	Ochrocarpos odoratus	Ochrocarpos odoratus	Others
BXGF02267	Baccharis santelicis	Baccharis santelicis	Others
BXGF02320	Choisya arizonica	Choisya arizonica	Others
BXGF02344	Erythrina sandwicensis	Erythrina sandwicensis	Others
BXGF02365	Roldana barba-johannis	Roldana barba-johannis	Others
BXGF02454	Pittosporum viridiflorum	Pittosporum viridiflorum	Medicinal Plant
BXGF02472	Agathosma betulina	Agathosma betulina	Medicinal Plant
BXGF03328	Rothmannia urcelliformis	Rothmannia urcelliformis	Medicinal Plant
BXGF03457	Hyacinthoides hispanica	Hyacinthoides hispanica	Others
BXGF03590	Achillea micrantha	Achillea micrantha	Others
BXGF03844	Plazia daphnoides	Plazia daphnoides	Others
BXGF03968	Euphorbia cheiradenia	Euphorbia cheiradenia	Others
BXGF04234	Maytenus apurimacensis	Maytenus apurimacensis	Others
BXGF04421	Pseudotaxus chienii	Pseudotaxus chienii	Others
BXGF04464	Berchemia floribunda	Berchemia floribunda	Medicinal Plant
BXGF04759	Calendula officinalis	Calendula officinalis	Medicinal Plant
BXGF04804	Tritomaria quinquedentata	Tritomaria quinquedentata	Others
BXGF04964	Chrysanthemum morifolium	Chrysanthemum morifolium	Medicinal Plant
BXGF05117	Crucianella maritima	Crucianella maritima	Others
BXGF05144	Betula maximowicziana	Betula maximowicziana	Others
BXGF05379	Nervilia fordii	Nervilia fordii	Human Edible Plant
BXGF05542	Hygrophila polysperma	Hygrophila polysperma	Others
BXGF05558	Bidens cernua	Bidens cernua	Others
BXGF05585	Pentzia calva	Pentzia calva	Others
BXGF05604	Tetracera asiatica	Tetracera asiatica	Others
BXGF05884	Pseudocedrela kotschyi	Pseudocedrela kotschyi	Medicinal Plant
BXGF05963	Kadsura heteroclita	Kadsura heteroclita	Medicinal Plant
BXGF06018	Symphonia globulifera	Symphonia globulifera	Medicinal Plant
BXGF06090	Arnica sachalinensis	Arnica sachalinensis	Others
BXGF06319	Aglaia lawii	Aglaia lawii	Human Edible Plant

The compound-realted diseases

Diseases

BXGD Id	Disease Name	CUI Disease Id	Disease Class Name	Number of targets^{?Number of targets related to compound connecting disease, higher numbers indicate the compound is more associated with the disease}