Malonyldaidzin

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	29f02dcc-a141-45ca-9af2-58c7061034f8
Taxonomy	Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides
IUPAC Name	3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
SMILES (Canonical)	C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O
SMILES (Isomeric)	C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O
InChI	InChI=1S/C24H22O12/c25-12-3-1-11(2-4-12)15-9-33-16-7-13(5-6-14(16)20(15)29)35-24-23(32)22(31)21(30)17(36-24)10-34-19(28)8-18(26)27/h1-7,9,17,21-25,30-32H,8,10H2,(H,26,27)/t17-,21-,22+,23-,24-/m1/s1
InChI Key	MTXMHWSVSZKYBT-ASDZUOGYSA-N
Popularity	11 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₄H₂₂O₁₂
Molecular Weight	502.40 g/mol
Exact Mass	502.11112613 g/mol
Topological Polar Surface Area (TPSA)	189.00 Å²
XlogP	0.40
Atomic LogP (AlogP)	0.37
H-Bond Acceptor	11
H-Bond Donor	5
Rotatable Bonds	7

Synonyms

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Daidzin 6''-O-Malonate

124590-31-4

6"-O-Malonyldaidzin

6''-O-MALONYLDAIDZIN

Malonyldaidzin, (-)-

54CE6OWE7A

CHEBI:80371

Malonyl daidzin (constituent of soy isoflavones) [DSC]

3-Oxo-3-(((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-((3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy)tetrahydro-2H-pyran-2-yl)methoxy)propanoic acid

malonyl daidzin

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	-	0.5156	51.56%
Caco-2	-	0.9222	92.22%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5919	59.19%
OATP2B1 inhibitior	-	0.5574	55.74%
OATP1B1 inhibitior	+	0.9245	92.45%
OATP1B3 inhibitior	+	0.9243	92.43%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.4593	45.93%
P-glycoprotein inhibitior	-	0.4369	43.69%
P-glycoprotein substrate	-	0.8279	82.79%
CYP3A4 substrate	+	0.6482	64.82%
CYP2C9 substrate	+	0.5757	57.57%
CYP2D6 substrate	-	0.8639	86.39%
CYP3A4 inhibition	-	0.8731	87.31%
CYP2C9 inhibition	-	0.9393	93.93%
CYP2C19 inhibition	-	0.9222	92.22%
CYP2D6 inhibition	-	0.9352	93.52%
CYP1A2 inhibition	-	0.9262	92.62%
CYP2C8 inhibition	+	0.7407	74.07%
CYP inhibitory promiscuity	-	0.9340	93.40%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6855	68.55%
Eye corrosion	-	0.9925	99.25%
Eye irritation	-	0.9057	90.57%
Skin irritation	-	0.8213	82.13%
Skin corrosion	-	0.9590	95.90%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4926	49.26%
Micronuclear	+	0.7118	71.18%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.9103	91.03%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.7789	77.89%
Acute Oral Toxicity (c)	III	0.4846	48.46%
Estrogen receptor binding	+	0.7859	78.59%
Androgen receptor binding	+	0.7017	70.17%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6108	61.08%
Aromatase binding	+	0.6023	60.23%
PPAR gamma	+	0.7491	74.91%
Honey bee toxicity	-	0.8207	82.07%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7050	70.50%
Fish aquatic toxicity	+	0.9497	94.97%

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	99.43%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.17%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.30%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.03%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.75%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.96%	94.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.87%	86.92%
CHEMBL220	P22303	Acetylcholinesterase	87.62%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.14%	86.33%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.08%	91.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.54%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.83%	96.00%
CHEMBL226	P30542	Adenosine A1 receptor	85.37%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.13%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.09%	97.09%
CHEMBL3437	Q16853	Amine oxidase, copper containing	83.24%	94.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.09%	95.83%
CHEMBL5255	O00206	Toll-like receptor 4	83.07%	92.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.96%	95.89%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.70%	95.78%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	81.99%	95.64%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.69%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.59%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.49%	90.71%

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.

Glycine max

Murraya exotica

Murraya paniculata

Pueraria montana var. lobata