PCIDB

Vitex agnus-castus

Family in NCBI taxonomy	Lamiaceae
ID	4136

Kingdom (Superkingdom) in NCBI taxonomy	Viridiplantae
ID	33090

Plant class	asterids
ID	71274

KNApSAcK ID	name	ChEMBL link	CTD link	# of proteins in ChEMBL interaction / related OMIM / related KEGG DISEASE	KCF-S cluster	phytochemical cluster
C00004705	Casticin / Vitexicarpin / Quercetagetin 3,6,7,4'-tetramethyl ether / 3,6,7,4'-Tetra-O-methyl-5,3'-dihydroxyflavone / 5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-4H-1-benzopyran-4-one	CHEMBL452767	C054133		No. 8	No. 15
C00004607	Penduletin 4'-methyl ether / 5-Hydroxy-3,6,7,4'-tetramethoxyflavone / 6-Hydroxykaempferol-3,6,7,4'-tetramethyl ether / 5-Hydroxy-3,6,7-trimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one	CHEMBL521934			No. 8	No. 15
C00013666	Luteolin 7-(6''-p-benzoyglucoside)				No. 30	No. 15
C00037535	Myzodendrone				No. 45	No. 72
C00010629	Mussaenosidic acid				No. 64	No. 36
C00003073	Aucubin	CHEMBL514882 CHEMBL1873725 CHEMBL1874462	C006650	5 / 1 / 1	No. 100	No. 36
C00032497	Viteagnusin D / (+)-Viteagnusin D				No. 118	No. 46
C00032496	Viteagnusin C / (-)-Viteagnusin C	CHEMBL294740 CHEMBL464176 CHEMBL1369540		14 / 19 / 18	No. 118	No. 46
C00003068	Agnuside / Buddlejoside A	CHEMBL391454 CHEMBL483223		1 / 0 / 0	No. 1380	No. 36
C00032494	Viteagnusin A / (-)-Viteagnusin A				No. 3059
C00032495	Viteagnusin B / (+)-Viteagnusin B				No. 3059
C00036693	Agnucastoside A / (-)-Agnucastoside A				No. 3962
C00036694	Agnucastoside B / (-)-Agnucastoside B				No. 3962
C00036695	Agnucastoside C / (-)-Agnucastoside C				No. 4723

accession	description	class description	KNApSAcK metabolite in interactions	# of diseases (OMIM / KEGG)
Q99700	Ataxin-2	Unclassified protein	C00032496	1 / 1
P09917	Arachidonate 5-lipoxygenase	Oxidoreductase	C00003068	0 / 0
P37840	Alpha-synuclein	Unclassified protein	C00032496	4 / 2
P16473	Thyrotropin receptor	Glycohormone receptor	C00032496	3 / 2
P11712	Cytochrome P450 2C9	Cytochrome P450 2C9	C00032496	0 / 1
P00352	Retinal dehydrogenase 1	Enzyme	C00032496	0 / 0
P84022	Mothers against decapentaplegic homolog 3	Unclassified protein	C00032496	2 / 0
O75496	Geminin	Unclassified protein	C00003073	0 / 0
P43220	Glucagon-like peptide 1 receptor	Glucagon-like peptide receptor	C00032496	0 / 0
Q9Y468	Lethal(3)malignant brain tumor-like protein 1	Unclassified protein	C00003073	0 / 0
P83916	Chromobox protein homolog 1	Unclassified protein	C00003073	0 / 0
P03372	Estrogen receptor	NR3A1	C00003073	1 / 1
P33261	Cytochrome P450 2C19	Cytochrome P450 2C19	C00032496	1 / 1
P08684	Cytochrome P450 3A4	Cytochrome P450 3A4	C00032496	0 / 1
Q9UNA4	DNA polymerase iota	Enzyme	C00032496	0 / 0
P10636	Microtubule-associated protein tau	Unclassified protein	C00032496	4 / 3
Q9UBT6	DNA polymerase kappa	Enzyme	C00003073	0 / 0
O00255	Menin	Unclassified protein	C00032496	2 / 5
Q03164	Histone-lysine N-methyltransferase 2A	Enzyme	C00032496	1 / 2
Q13148	TAR DNA-binding protein 43	Unclassified protein	C00032496	1 / 1

OMIM	preferred title	UniProt
#612069	Amyotrophic lateral sclerosis 10, with or without frontotemporal dementia; als10	Q13148
#114500	Colorectal cancer; crc	P84022
#127750	Dementia, lewy body; dlb	P37840
#609535	Drug metabolism, poor, cyp2c19-related	P33261
#615363	Estrogen resistance; estrr	P03372
#600274	Frontotemporal dementia; ftd	P10636
#605130	Hairy elbows, short stature, facial dysmorphism, and developmental delay	Q03164
#145000	Hyperparathyroidism 1; hrpt1	O00255
#603373	Hyperthyroidism, familial gestational	P16473
#609152	Hyperthyroidism, nonautoimmune	P16473
#275200	Hypothyroidism, congenital, nongoitrous, 1; chng1	P16473
#613795	Loeys-dietz syndrome, type 3; lds3	P84022
#131100	Multiple endocrine neoplasia, type i; men1	O00255
#168601	Parkinson disease 1, autosomal dominant; park1	P37840
#605543	Parkinson disease 4, autosomal dominant; park4	P37840
#168600	Parkinson disease, late-onset; pd	P37840
#260540	Parkinson-dementia syndrome	P10636
#172700	Pick disease of brain	P10636
#183090	Spinocerebellar ataxia 2; sca2	Q99700
#601104	Supranuclear palsy, progressive, 1; psnp1	P10636

KEGG	name	UniProt
H00033	Adrenal carcinoma	O00255 (related)
H00034	Carcinoid	O00255 (related)
H00045	Malignant islet cell carcinoma	O00255 (related)
H00246	Primary hyperparathyroidism	O00255 (related)
H01102	Pituitary adenomas	O00255 (related)
H00026	Endometrial Cancer	P03372 (marker)
H00036	Osteosarcoma	P08684 (marker)
H00058	Amyotrophic lateral sclerosis (ALS)	P10636 (related) Q13148 (related)
H00077	Progressive supranuclear palsy (PSP)	P10636 (related)
H00078	Frontotemporal lobar degeneration (FTLD)	P10636 (related)
H01205	Coumarin resistance	P11712 (related)
H00250	Congenital nongoitrous hypothyroidism (CHNG)	P16473 (related)
H01269	Congenital hyperthyroidism	P16473 (related)
H01171	Poor drug metabolism (PM)	P33261 (related)
H00057	Parkinson's disease (PD)	P37840 (related)
H00066	Lewy body dementia (LBD)	P37840 (related)
H00001	Acute lymphoblastic leukemia (ALL) (precursor B lymphoblastic leukemia)	Q03164 (related) Q03164 (marker)
H00002	Acute lymphoblastic leukemia (ALL) (precursor T lymphoblastic leukemia)	Q03164 (related)
H00063	Spinocerebellar ataxia (SCA)	Q99700 (related)