6''-O-Acetyldaidzin

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	fd28df66-ff61-448b-a48d-f7e73373c31d
Taxonomy	Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides
IUPAC Name	[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
SMILES (Canonical)	CC(=O)OCC1C(C(C(C(O1)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O)O)O)O
SMILES (Isomeric)	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O)O)O)O
InChI	InChI=1S/C23H22O10/c1-11(24)30-10-18-20(27)21(28)22(29)23(33-18)32-14-6-7-15-17(8-14)31-9-16(19(15)26)12-2-4-13(25)5-3-12/h2-9,18,20-23,25,27-29H,10H2,1H3/t18-,20-,21+,22-,23-/m1/s1
InChI Key	ZMOZJTDOTOZVRT-DODNOZFWSA-N
Popularity	3 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₃H₂₂O₁₀
Molecular Weight	458.40 g/mol
Exact Mass	458.12129689 g/mol
Topological Polar Surface Area (TPSA)	152.00 Å²
XlogP	0.70
Atomic LogP (AlogP)	0.92
H-Bond Acceptor	10
H-Bond Donor	4
Rotatable Bonds	5

Synonyms

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71385-83-6

Daidzin 6''-O-Acetate

6-o-acetyldaidzin

UNII-D36K493J05

6"-O-Acetyldaidzin

D36K493J05

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate

3-(4-Hydroxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-acetyl-.beta.-D-glucopyranoside

4H-1-Benzopyran-4-one, 7-((6-O-acetyl-beta-D-glucopyranosyl)oxy)-3-(4-hydroxyphenyl)-

4H-1-Benzopyran-4-one, 7-[(6-O-acetyl-.beta.-D-glucopyranosyl)oxy]-3-(4-hydroxyphenyl)-

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5759	57.59%
Caco-2	-	0.9056	90.56%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6926	69.26%
OATP2B1 inhibitior	-	0.6962	69.62%
OATP1B1 inhibitior	+	0.9200	92.00%
OATP1B3 inhibitior	+	0.9515	95.15%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.7091	70.91%
P-glycoprotein inhibitior	-	0.4704	47.04%
P-glycoprotein substrate	-	0.8517	85.17%
CYP3A4 substrate	+	0.6613	66.13%
CYP2C9 substrate	-	0.6342	63.42%
CYP2D6 substrate	-	0.8733	87.33%
CYP3A4 inhibition	-	0.9505	95.05%
CYP2C9 inhibition	-	0.9129	91.29%
CYP2C19 inhibition	-	0.9233	92.33%
CYP2D6 inhibition	-	0.9603	96.03%
CYP1A2 inhibition	-	0.8935	89.35%
CYP2C8 inhibition	+	0.6744	67.44%
CYP inhibitory promiscuity	-	0.8491	84.91%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7134	71.34%
Eye corrosion	-	0.9921	99.21%
Eye irritation	-	0.9212	92.12%
Skin irritation	-	0.8133	81.33%
Skin corrosion	-	0.9497	94.97%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5378	53.78%
Micronuclear	+	0.5892	58.92%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.9339	93.39%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.5930	59.30%
Acute Oral Toxicity (c)	III	0.5815	58.15%
Estrogen receptor binding	+	0.8079	80.79%
Androgen receptor binding	+	0.7403	74.03%
Thyroid receptor binding	+	0.5224	52.24%
Glucocorticoid receptor binding	+	0.7224	72.24%
Aromatase binding	-	0.4903	49.03%
PPAR gamma	+	0.7274	72.74%
Honey bee toxicity	-	0.8099	80.99%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6750	67.50%
Fish aquatic toxicity	+	0.9613	96.13%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.24%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.86%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.73%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.83%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.56%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.41%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.11%	86.33%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	88.96%	95.78%
CHEMBL1951	P21397	Monoamine oxidase A	88.76%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.62%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	86.17%	94.73%
CHEMBL226	P30542	Adenosine A1 receptor	86.05%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.63%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.28%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.12%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.62%	86.92%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.87%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.21%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.02%	94.45%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.62%	91.71%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.09%	97.28%
CHEMBL5255	O00206	Toll-like receptor 4	81.04%	92.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.68%	99.23%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.