acompound

Showing entry for Isoacteoside

General Compound Information
BXGC Id	BXGC0048764
Compound Name	Isoacteoside
Structure
Formula	C29H36O15
InchiKey	FNMHEHXNBNCPCI-QEOJJFGVSA-N
SMILES	O=C(OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)/C=C/c1ccc(c(c1)O)O
Inchi	InChI=1S/C29H36O15/c1-13-22(35)24(37)25(38)29(42-13)44-27-23(36)20(12-41-21(34)7-4-14-2-5-16(30)18(32)10-14)43-28(26(27)39)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27-,28+,29-/m0/s1
IUPAC	[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Molecular Weight	624.21
Pubchem Id	6476333
Chembl Id	CHEMBL504873

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

50386896

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	BXGT010462	Collagenase 3	reviewed	Enzyme	MMP13	-	11090	-	-
reviewed	BXGT006757	72 kDa type IV collagenase	reviewed	Enzyme	MMP2	-	8960	-	-
reviewed	BXGT006758	Stromelysin-1	reviewed	Enzyme	MMP3	-	91410	-	-
reviewed	BXGT008053	Matrix metalloproteinase-9	reviewed	Enzyme	MMP9	-	14280	-	-
reviewed	BXGT010148	Macrophage metalloelastase	reviewed	Enzyme	MMP12	-	8220	-	-

CHEMBL

CHEMBL504873

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
P45452	BXGT010462	Collagenase 3	reviewed	Enzyme	MMP13	IC50	'='	11090	nM
P08254	BXGT006758	Stromelysin-1	reviewed	Enzyme	MMP3	IC50	'='	91410	nM
P39900	BXGT010148	Macrophage metalloelastase	reviewed	Enzyme	MMP12	Inhibition	'>'	30	%
P45452	BXGT010462	Collagenase 3	reviewed	Enzyme	MMP13	Inhibition	'>'	30	%
P03956	BXGT006120	Interstitial collagenase	reviewed	Enzyme	MMP1	IC50	-	-	-
P08253	BXGT006757	72 kDa type IV collagenase	reviewed	Enzyme	MMP2	Inhibition	'>'	30	%
P14780	BXGT008053	Matrix metalloproteinase-9	reviewed	Enzyme	MMP9	Inhibition	'>'	30	%
P08253	BXGT006757	72 kDa type IV collagenase	reviewed	Enzyme	MMP2	IC50	'='	8960	nM
P14780	BXGT008053	Matrix metalloproteinase-9	reviewed	Enzyme	MMP9	IC50	'='	14280	nM
P08254	BXGT006758	Stromelysin-1	reviewed	Enzyme	MMP3	Inhibition	'>'	30	%
P39900	BXGT010148	Macrophage metalloelastase	reviewed	Enzyme	MMP12	IC50	'='	8220	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00201	Climbing bean	Vigna umbellata	Pulses
BXGF00858	Euphorbia antiquorum	Euphorbia antiquorum	Medicinal Plant
BXGF00952	Cyathula tomentosa	Cyathula tomentosa	Medicinal Plant
BXGF00979	Cistanche deserticola	Cistanche deserticola	Medicinal Plant
BXGF01096	Scapania aequiloba	Scapania aequiloba	Others
BXGF01099	Exochorda giraldii	Exochorda giraldii	Others
BXGF01189	Artemisia argentea	Artemisia argentea	Others
BXGF01392	Brodiaea californica	Brodiaea californica	Others
BXGF01517	Allium stipitatum	Allium stipitatum	Medicinal Plant
BXGF01550	Callicarpa macrophylla	Callicarpa macrophylla	Medicinal Plant
BXGF01564	Spergula japonica	Spergula japonica	Others
BXGF01627	Asphodeline damascena	Asphodeline damascena	Others
BXGF01690	Populus yunnanensis	Populus yunnanensis	Others
BXGF01727	Fraxinus ornus	Fraxinus ornus	Medicinal Plant
BXGF01797	Maytenus laevis	Maytenus laevis	Human Edible Plant
BXGF01815	Scabiosa comosa	Scabiosa comosa	Medicinal Plant
BXGF01842	Plectranthus lanuginosus	Plectranthus lanuginosus	Medicinal Plant
BXGF01873	Kopsia longiflora	Kopsia longiflora	Medicinal Plant
BXGF01938	Lepidophorum repandum	Lepidophorum repandum	Others
BXGF01962	Alstonia pittieri	Alstonia pittieri	Others
BXGF01965	Angiopteris evecta	Angiopteris evecta	Medicinal Plant
BXGF02126	Rhododendron campylocarpum	Rhododendron campylocarpum	Others
BXGF02208	Stephania aculeata	Stephania aculeata	Others
BXGF02545	Toddalia aculeata	Toddalia aculeata	Medicinal Plant
BXGF02710	Abies alba	Abies alba	Medicinal Plant
BXGF02815	Pinellia ternata	Pinellia ternata	Medicinal Plant
BXGF03303	Psorothamnus polydenius	Psorothamnus polydenius	Others
BXGF03396	Himantoglossum hircinum	Himantoglossum hircinum	Others
BXGF03602	Orobanche coerulescens	Orobanche coerulescens	Medicinal Plant
BXGF04036	Solanum pseudopersicum	Solanum pseudopersicum	Others
BXGF04070	Acorus calamus	Acorus calamus	Medicinal Plant
BXGF04287	Acacia lasiopetala	Acacia lasiopetala	Others
BXGF04377	Euphrasia rubra	Euphrasia rubra	Others
BXGF04571	Jacaranda caucana	Jacaranda caucana	Others
BXGF04597	Notholaena lemmonii	Notholaena lemmonii	Others
BXGF04861	Rhodanthe maryonii	Rhodanthe maryonii	Others
BXGF04889	Pogostemon cablin	Pogostemon cablin	Medicinal Plant
BXGF05098	Plantago asiatica	Plantago asiatica	Medicinal Plant
BXGF05222	Veronica persica	Veronica persica	Medicinal Plant
BXGF05235	Phlomoides rotata	Phlomoides rotata	Others
BXGF05345	Phlomis umbrosa	Phlomis umbrosa	Medicinal Plant
BXGF05402	Myristica malabarica	Myristica malabarica	Medicinal Plant
BXGF05491	Harpagophytum procumbens	Harpagophytum procumbens	Medicinal Plant
BXGF05556	Globularia alypum	Globularia alypum	Medicinal Plant
BXGF05572	Spartium junceum	Spartium junceum	Medicinal Plant
BXGF05756	Cistanche tubulosa	Cistanche tubulosa	Medicinal Plant
BXGF05888	Brandisia hancei	Brandisia hancei	Medicinal Plant
BXGF05962	Rehmannia glutinosa	Rehmannia glutinosa	Medicinal Plant
BXGF06049	Eucalyptus kitsoniana	Eucalyptus kitsoniana	Others
BXGF06113	Plantago depressa	Plantago depressa	Medicinal Plant
BXGF06308	Plagiomnium cuspidatum	Plagiomnium cuspidatum	Others

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}