Isoerysenegalensein E

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	e70641de-5d49-4546-96b2-130a860124c7
Taxonomy	Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanones > 6-prenylated isoflavanones
IUPAC Name	5,7-dihydroxy-6-(2-hydroxy-3-methylbut-3-enyl)-3-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
SMILES (Canonical)	CC(=CCC1=C(C(=C(C2=C1OC=C(C2=O)C3=CC=C(C=C3)O)O)CC(C(=C)C)O)O)C
SMILES (Isomeric)	CC(=CCC1=C(C(=C(C2=C1OC=C(C2=O)C3=CC=C(C=C3)O)O)CC(C(=C)C)O)O)C
InChI	InChI=1S/C25H26O6/c1-13(2)5-10-17-22(28)18(11-20(27)14(3)4)23(29)21-24(30)19(12-31-25(17)21)15-6-8-16(26)9-7-15/h5-9,12,20,26-29H,3,10-11H2,1-2,4H3
InChI Key	MHYBVRYBSLBMGT-UHFFFAOYSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₂₅H₂₆O₆
Molecular Weight	422.50 g/mol
Exact Mass	422.17293854 g/mol
Topological Polar Surface Area (TPSA)	107.00 Å²
XlogP	5.50
Atomic LogP (AlogP)	4.57
H-Bond Acceptor	6
H-Bond Donor	4
Rotatable Bonds	6

Synonyms

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478158-77-9

5,7-dihydroxy-6-(2-hydroxy-3-methylbut-3-enyl)-3-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one

CHEMBL559714

AKOS032948331

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	+	0.9925	99.25%
Caco-2	-	0.6303	63.03%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7167	71.67%
OATP2B1 inhibitior	+	0.5727	57.27%
OATP1B1 inhibitior	+	0.8689	86.89%
OATP1B3 inhibitior	+	0.9081	90.81%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.7529	75.29%
P-glycoprotein inhibitior	+	0.6175	61.75%
P-glycoprotein substrate	-	0.7299	72.99%
CYP3A4 substrate	+	0.5985	59.85%
CYP2C9 substrate	-	0.5826	58.26%
CYP2D6 substrate	-	0.8167	81.67%
CYP3A4 inhibition	-	0.5759	57.59%
CYP2C9 inhibition	+	0.5746	57.46%
CYP2C19 inhibition	+	0.7420	74.20%
CYP2D6 inhibition	-	0.8036	80.36%
CYP1A2 inhibition	+	0.6330	63.30%
CYP2C8 inhibition	+	0.6271	62.71%
CYP inhibitory promiscuity	+	0.7163	71.63%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.7335	73.35%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.5950	59.50%
Skin irritation	-	0.7525	75.25%
Skin corrosion	-	0.9295	92.95%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6806	68.06%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	-	0.5446	54.46%
skin sensitisation	-	0.7214	72.14%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.5303	53.03%
Acute Oral Toxicity (c)	III	0.5316	53.16%
Estrogen receptor binding	+	0.8519	85.19%
Androgen receptor binding	+	0.7578	75.78%
Thyroid receptor binding	+	0.6133	61.33%
Glucocorticoid receptor binding	+	0.8227	82.27%
Aromatase binding	+	0.5721	57.21%
PPAR gamma	+	0.8319	83.19%
Honey bee toxicity	-	0.7742	77.42%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9955	99.55%

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
CHEMBL2581	P07339	Cathepsin D	99.33%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.19%	91.11%
CHEMBL301	P24941	Cyclin-dependent kinase 2	92.84%	91.23%
CHEMBL3401	O75469	Pregnane X receptor	90.63%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.43%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.84%	86.33%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	87.74%	93.10%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	85.77%	95.64%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.54%	91.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.88%	94.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.01%	86.92%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.69%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.49%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.46%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.39%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	82.08%	91.49%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.97%	97.28%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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