acompound

Showing entry for Castalagin

General Compound Information
BXGC Id	BXGC0010483
Compound Name	Castalagin
Structure
Formula	C41H26O26
InchiKey	UDYKDZHZAKSYCO-JLQXGYSZSA-N
SMILES	O[C@H]1[C@@H]2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C(O)C(O)=C(O)C3=C1C(=O)O[C@H]2[C@@H]1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(O)C(O)=C(O)C=C2C(=O)OC[C@H]1OC(=O)C1=C3C(O)=C(O)C(O)=C1
Inchi	InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42
IUPAC	7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.13?,?2.02,2?.0?,1?.011,1?.023,2?.033,??.03?,3?]hexatetraconta-5(10),6,8,11(16),12,14,23(28),24,26,29,31,33(45),34(39),35,37-pentadecaene-4,17,22,40,44-pen
Molecular Weight	934.63
Pubchem Id	12302513
Chembl Id	CHEMBL504485

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

50250997

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	BXGT010917	Squalene monooxygenase	reviewed		Sqle	-	30000	-	-

CHEMBL

CHEMBL504485

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
P52020	BXGT010917	Squalene monooxygenase	reviewed	-	Sqle	IC50	'='	30000	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00087	Sea-buckthornberry	Hippophae rhamnoides	Fruits
BXGF00150	Guava	Psidium guajava	Fruits
BXGF00151	Pomegranate	Punica granatum	Fruits
BXGF00333	European chestnut	Castanea sativa	Nuts
BXGF00787	Yellow pond-lily	Nuphar lutea	Herbs and Spices
BXGF00821	Nuts		Nuts
BXGF00924	Phoenix loureiroi	Phoenix loureiroi	Medicinal Plant
BXGF00968	Thalictrum longistylum	Thalictrum longistylum	Medicinal Plant
BXGF01013	Trichilia hirta	Trichilia hirta	Human Edible Plant
BXGF01181	Atylosia trinervia	Atylosia trinervia	Others
BXGF01219	Salvia parryi	Salvia parryi	Others
BXGF01272	Iris ensata	Iris ensata	Medicinal Plant
BXGF01516	Petasites georgicus	Petasites georgicus	Others
BXGF01540	Rhodomyrtus tomentosa	Rhodomyrtus tomentosa	Medicinal Plant
BXGF01738	Euphorbia polygonifolia	Euphorbia polygonifolia	Others
BXGF02064	Corymbia citriodora	Corymbia citriodora	Medicinal Plant
BXGF02222	Clusia multiflora	Clusia multiflora	Others
BXGF02692	Plectocephalus chilensis	Plectocephalus chilensis	Others
BXGF02794	Ephedra aphylla	Ephedra aphylla	Others
BXGF02989	Turpinia ternata	Turpinia ternata	Medicinal Plant
BXGF03122	Lonicera caerulea	Lonicera caerulea	Medicinal Plant
BXGF03358	Achillea arabica	Achillea arabica	Others
BXGF04045	Senegalia pennata	Senegalia pennata	Medicinal Plant
BXGF04089	Meliosma lanceolata	Meliosma lanceolata	Others
BXGF04279	Hakea amplexicaulis	Hakea amplexicaulis	Others
BXGF04556	Xyris pterygoblephara	Xyris pterygoblephara	Others
BXGF04989	Eucalyptus citriodora	Eucalyptus citriodora	Medicinal Plant
BXGF05086	Quercus suber	Quercus suber	Medicinal Plant
BXGF05148	Munronia delavayi	Munronia delavayi	Others
BXGF05244	Elephantopus mollis	Elephantopus mollis	Medicinal Plant
BXGF05251	Allium neapolitanum	Allium neapolitanum	Medicinal Plant
BXGF05295	Gomortega keule	Gomortega keule	Human Edible Plant
BXGF05342	Cycas armstrongii	Cycas armstrongii	Human Edible Plant
BXGF05395	Cycas revoluta	Cycas revoluta	Medicinal Plant
BXGF05517	Quercus robur	Quercus robur	Medicinal Plant
BXGF05591	Mammillaria magnimamma	Mammillaria magnimamma	Others
BXGF05618	Licaria armeniaca	Licaria armeniaca	Human Edible Plant
BXGF05712	Davallia orientalis	Davallia orientalis	Others
BXGF05733	Typha domingensis	Typha domingensis	Medicinal Plant
BXGF05776	Picea mariana	Picea mariana	Medicinal Plant
BXGF05828	Viguiera oblongifolia	Viguiera oblongifolia	Others
BXGF06034	Viburnum urceolatum	Viburnum urceolatum	Others
BXGF06088	Euryops algoensis	Euryops algoensis	Others
BXGF06096	Artemisia schimperi	Artemisia schimperi	Others
BXGF06238	Gardenia jasminoides	Gardenia jasminoides	Medicinal Plant
BXGF06263	Litsea pungens	Litsea pungens	Medicinal Plant
BXGF06299	Argyranthemum frutescens	Argyranthemum frutescens	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}