acompound

Showing entry for Dioscin

General Compound Information
BXGC Id	BXGC0044536
Compound Name	Dioscin
Structure
Formula	C45H72O16
InchiKey	VNONINPVFQTJOC-ZGXDEBHDSA-N
SMILES	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
Inchi	InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3
IUPAC
Molecular Weight	868.48
Pubchem Id	119245
Chembl Id	CHEMBL507001

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

50088500

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	BXGT021151	Solute carrier organic anion transporter family member 1B3	reviewed	Transporter	SLCO1B3	1430	-	-	-
reviewed	BXGT021151	Solute carrier organic anion transporter family member 1B3	reviewed	Transporter	SLCO1B3	4550	-	-	-
reviewed	BXGT021151	Solute carrier organic anion transporter family member 1B3	reviewed	Transporter	SLCO1B3	8290	-	-	-
reviewed	BXGT021151	Solute carrier organic anion transporter family member 1B3	reviewed	Transporter	SLCO1B3	1030	-	-	-

CHEMBL

CHEMBL507001

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
Q9NPD5	BXGT021151	Solute carrier organic anion transporter family member 1B3	reviewed	Transporter	SLCO1B3	Drug uptake	-	-	-
P25963	BXGT009080	NF-kappa-B inhibitor alpha	reviewed	-	NFKBIA	Inhibition	-	-	-
P08253	BXGT006757	72 kDa type IV collagenase	reviewed	Enzyme	MMP2	Inhibition	-	-	-
Q9NPD5	BXGT021151	Solute carrier organic anion transporter family member 1B3	reviewed	Transporter	SLCO1B3	Ki	'='	4550	nM
Q9NPD5	BXGT021151	Solute carrier organic anion transporter family member 1B3	reviewed	Transporter	SLCO1B3	Ki	'='	8290	nM
Q9NPD5	BXGT021151	Solute carrier organic anion transporter family member 1B3	reviewed	Transporter	SLCO1B3	Ki	'='	1430	nM
P14780	BXGT008053	Matrix metalloproteinase-9	reviewed	Enzyme	MMP9	Inhibition	-	-	-
Q9NPD5	BXGT021151	Solute carrier organic anion transporter family member 1B3	reviewed	Transporter	SLCO1B3	Ki	'='	1030	nM
P53778	BXGT011013	Mitogen-activated protein kinase 12	reviewed	Kinase	MAPK12	Inhibition	-	-	-
Q16539	BXGT013634	Mitogen-activated protein kinase 14	reviewed	Kinase	MAPK14	Inhibition	-	-	-
Q15759	BXGT013595	Mitogen-activated protein kinase 11	reviewed	Kinase	MAPK11	Inhibition	-	-	-
O15264	BXGT004144	Mitogen-activated protein kinase 13	reviewed	Kinase	MAPK13	Inhibition	-	-	-
Q9NPD5	BXGT021151	Solute carrier organic anion transporter family member 1B3	reviewed	Transporter	SLCO1B3	Vmax	'='	730	pmol/min/mg
Q9NPD5	BXGT021151	Solute carrier organic anion transporter family member 1B3	reviewed	Transporter	SLCO1B3	Km	'='	2080	nM
Q15796	BXGT013599	Mothers against decapentaplegic homolog 2	reviewed	Transcription factor	SMAD2	Inhibition	-	-	-

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00186	Fenugreek	Trigonella foenum-graecum	Herbs and Spices
BXGF01045	Dioscorea japonica	Dioscorea japonica	Medicinal Plant
BXGF01209	Solanum virginianum	Solanum virginianum	Medicinal Plant
BXGF01214	Asparagus cochinchinensis	Asparagus cochinchinensis	Medicinal Plant
BXGF01312	Aconitum forrestii	Aconitum forrestii	Others
BXGF01453	Phragmites australis	Phragmites australis	Medicinal Plant
BXGF01500	Sarcococca hookeriana	Sarcococca hookeriana	Others
BXGF01618	Adenium obesum	Adenium obesum	Medicinal Plant
BXGF01719	Ranunculus bulbosus	Ranunculus bulbosus	Medicinal Plant
BXGF01762	Persea kusanoi	Persea kusanoi	Others
BXGF01805	Borassus flabellifer	Borassus flabellifer	Medicinal Plant
BXGF01835	Dioscorea nipponica	Dioscorea nipponica	Medicinal Plant
BXGF01909	Calocedrus macrolepis	Calocedrus macrolepis	Others
BXGF01982	Salvia horminum	Salvia horminum	Others
BXGF02141	Microlepia marginata	Microlepia marginata	Others
BXGF02205	Neoboutonia glabrescens	Neoboutonia glabrescens	Others
BXGF02288	Canarium muelleri	Canarium muelleri	Human Edible Plant
BXGF02462	Calophyllum lanigerum	Calophyllum lanigerum	Others
BXGF02485	Gentiana bellidifolia	Gentiana bellidifolia	Others
BXGF02519	Dioscorea septemloba	Dioscorea septemloba	Others
BXGF02525	Sansevieria ehrenbergii	Sansevieria ehrenbergii	Human Edible Plant
BXGF02556	Parkia javanica	Parkia javanica	Medicinal Plant
BXGF02615	Lycopodium paniculatum	Lycopodium paniculatum	Others
BXGF02648	Mikania oblongifolia	Mikania oblongifolia	Others
BXGF02671	Mollugo cerviana	Mollugo cerviana	Human Edible Plant
BXGF02685	Capsicum baccatum	Capsicum baccatum	Medicinal Plant
BXGF02709	Berkheya radula	Berkheya radula	Others
BXGF02720	Fagopyrum cymosum	Fagopyrum cymosum	Medicinal Plant
BXGF02738	Piper puberulum	Piper puberulum	Others
BXGF02752	Paullinia pinnata	Paullinia pinnata	Medicinal Plant
BXGF02790	Selinum papyraceum	Selinum papyraceum	Others
BXGF02856	Garcinia latissima	Garcinia latissima	Others
BXGF02866	Albizia schimperana	Albizia schimperana	Others
BXGF02878	Podocarpus blumei	Podocarpus blumei	Others
BXGF02888	Daphniphyllum subverticillatum	Daphniphyllum subverticillatum	Others
BXGF02911	Marchantia polymorpha	Marchantia polymorpha	Others
BXGF02961	Sideritis condensata	Sideritis condensata	Human Edible Plant
BXGF03043	Melicope semecarpifolia	Melicope semecarpifolia	Medicinal Plant
BXGF03153	Lygodium pinnatifidum	Lygodium pinnatifidum	Others
BXGF03377	Hydrangea chinensis	Hydrangea chinensis	Others
BXGF03500	Croton megistocarpus	Croton megistocarpus	Others
BXGF03551	Buxus rolfei	Buxus rolfei	Others
BXGF03898	Dioscorea polystachya	Dioscorea polystachya	Medicinal Plant
BXGF04053	Smilax china	Smilax china	Medicinal Plant
BXGF04426	Daiswa polyphylla	Daiswa polyphylla	Medicinal Plant
BXGF05109	Dracaena draco	Dracaena draco	Medicinal Plant
BXGF05258	Geranium sibiricum	Geranium sibiricum	Medicinal Plant
BXGF05301	Baphicacanthus cusia	Baphicacanthus cusia	Medicinal Plant
BXGF05303	Lagerstroemia indica	Lagerstroemia indica	Medicinal Plant
BXGF05352	Dioscorea futschauensis	Dioscorea futschauensis	Medicinal Plant
BXGF05787	Smilax glabra	Smilax glabra	Medicinal Plant
BXGF05878	Senecio isatideus	Senecio isatideus	Others
BXGF05919	Dioscorea opposita	Dioscorea opposita	Human Edible Plant
BXGF06086	Euphorbia wallichii	Euphorbia wallichii	Others
BXGF06147	Dioscorea panthaica	Dioscorea panthaica	Others
BXGF06153	Carissa spinarum	Carissa spinarum	Medicinal 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}