magnesium;4-[(2R)-2-carboxy-2-[(E)-3-[(2S,3S)-3-[(1R)-1-carboxy-2-(3-hydroxy-4-oxidophenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxyethyl]-2-hydroxyphenolate

Details

• Internal ID: 5e35f17a-aff3-47cb-8663-60456a368a97
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: magnesium;4-[(2R)-2-carboxy-2-[(E)-3-[(2S,3S)-3-[(1R)-1-carboxy-2-(3-hydroxy-4-oxidophenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxyethyl]-2-hydroxyphenolate
• SMILES (Canonical): C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)[O-])O)C(=O)O)O)[O-].[Mg+2]
• SMILES (Isomeric): C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3[C@@H]([C@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O[C@H](CC5=CC(=C(C=C5)[O-])O)C(=O)O)O)[O-].[Mg+2]
• InChI: InChI=1S/C36H30O16.Mg/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17;/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48);/q;+2/p-2/b10-5+;/t27-,28-,31+,32-;/m1./s1
• InChI Key: ANUBYMNVOPVATP-LKYMKJHQSA-L
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₂₈MgO₁₆
• Molecular Weight: 740.90 g/mol
• Exact Mass: 740.1227765 g/mol
• Topological Polar Surface Area (TPSA): 284.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 1.69
• H-Bond Acceptor: 14
• H-Bond Donor: 7
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8406	84.06%
Caco-2	-	0.8970	89.70%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6556	65.56%
OATP2B1 inhibitior	-	0.8462	84.62%
OATP1B1 inhibitior	+	0.8572	85.72%
OATP1B3 inhibitior	+	0.9163	91.63%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6714	67.14%
P-glycoprotein inhibitior	+	0.7351	73.51%
P-glycoprotein substrate	-	0.6128	61.28%
CYP3A4 substrate	+	0.6468	64.68%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8584	85.84%
CYP3A4 inhibition	-	0.8566	85.66%
CYP2C9 inhibition	+	0.5075	50.75%
CYP2C19 inhibition	-	0.6080	60.80%
CYP2D6 inhibition	-	0.9039	90.39%
CYP1A2 inhibition	-	0.7060	70.60%
CYP2C8 inhibition	+	0.7573	75.73%
CYP inhibitory promiscuity	-	0.6663	66.63%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9743	97.43%
Carcinogenicity (trinary)	Non-required	0.4265	42.65%
Eye corrosion	-	0.9857	98.57%
Eye irritation	-	0.8852	88.52%
Skin irritation	-	0.7428	74.28%
Skin corrosion	-	0.9321	93.21%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7024	70.24%
Micronuclear	+	0.8318	83.18%
Hepatotoxicity	-	0.7500	75.00%
skin sensitisation	-	0.8273	82.73%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.8808	88.08%
Acute Oral Toxicity (c)	III	0.3935	39.35%
Estrogen receptor binding	+	0.7823	78.23%
Androgen receptor binding	+	0.8153	81.53%
Thyroid receptor binding	-	0.4887	48.87%
Glucocorticoid receptor binding	-	0.4713	47.13%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.6760	67.60%
Honey bee toxicity	-	0.6277	62.77%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9931	99.31%

Targets

Proven Targets:

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	99.37%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.98%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	96.16%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.03%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.92%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.63%	86.33%
CHEMBL2581	P07339	Cathepsin D	90.48%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.27%	96.00%
CHEMBL3194	P02766	Transthyretin	89.95%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.70%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	88.81%	83.82%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.07%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	85.57%	91.19%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.46%	99.15%
CHEMBL233	P35372	Mu opioid receptor	85.04%	97.93%
CHEMBL221	P23219	Cyclooxygenase-1	82.46%	90.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.14%	95.50%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	80.31%	92.29%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	80.21%	96.09%

Plants that contains it

• Mentha arvensis
• Mentha canadensis
• Salvia miltiorrhiza

Cross-Links

• PubChem: 101822127
• NPASS: NPC216403