Tan Lab | DSigDB

Gene Set: D4 : CTD - Digitonin

Collection

D4 : CTD

Chemical Name

Digitonin ( From PubChem : DIGITONIN )

FDA	NPC	WHO	Indian	Australia	China	Traditional Herbal	Clinical Trail
Not	Not	Not	Not	Not	Not	Not	Not

Molecular Weight	Hydrogen Bond Donor Count	Hydrogen Bond Acceptor Count	cLogP	Lipinski Rule
1229.31 g/mol	17	29	-6.5045	False(1/4)

Structure

InChI

InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20+,21?,22?,23?,24-,25-,26-,27-,28-,29-,30-,31?,32?,33+,34-,35+,36?,37+,38+,39-,40-,41-,42-,43-,44+,45?,46+,47+,48-,49+,50-,51+,52+,53+,54-,55+,56-/m1/s1

InChIKey

UVYVLBIGDKGWPX-YKKGHPIJSA-N

Links

Gene (9 / 13)

⊖ Less

Source	Type	Unit	Value	Gene	PMID	Other
CTD	decreases(reaction)			SLC22A2		D004072
CTD	increases(uptake)			SLC22A2		D004072
PubChem	Potency	uM	19.953	ALDH1A1	-	GI(Protien) :
PubChem	Potency-Replicate_1	uM	8.168	AR	-	GI(Protien) :
PubChem	Potency-Replicate_1	uM	9.164	CYP19A1	-	GI(Protien) :
PubChem	Potency	uM	8.912	ESR1	-	GI(Protien) :
PubChem	Potency-Replicate_1	uM	41.296	ESR1	-	GI(Protien) :
PubChem	Ratio Potency (uM)	uM	53.960	ESR1	-	GI(Protien) :
PubChem	Potency	uM	25.119	KCNH2		GI(Protien) :
PubChem	Potency	uM	25.119	KCNH2		GI(Protien) :
PubChem	Potency	uM	31.623	MAPK1	-	GI(Protien) :
PubChem	Potency	uM	12.589	TP53	-	GI(Protien) :
PubChem	Potency-Replicate_1	uM	32.803	VDR	-	GI(Protien) :

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