Demethoxyegonol

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	95d06d1b-0b02-46c0-bdd2-2569256bd088
Taxonomy	Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name	3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propan-1-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C18H16O4/c19-7-1-2-12-3-5-15-14(8-12)10-17(22-15)13-4-6-16-18(9-13)21-11-20-16/h3-6,8-10,19H,1-2,7,11H2
InChI Key	YQEPMZLWYOAQNI-UHFFFAOYSA-N
Popularity	6 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₈H₁₆O₄
Molecular Weight	296.30 g/mol
Exact Mass	296.10485899 g/mol
Topological Polar Surface Area (TPSA)	51.80 Å²
XlogP	3.70
Atomic LogP (AlogP)	3.75
H-Bond Acceptor	4
H-Bond Donor	1
Rotatable Bonds	4

Synonyms

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7-Demethoxyegonol

CHEBI:69557

2-(1,3-Benzodioxol-5-yl)-5-benzofuranpropanol

3-[2-(2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propan-1-ol

3-(2-(2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-yl)propan-1-ol

RefChem:131722

53279-35-9

3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propan-1-ol

5-(3-hydroxypropyl)-2-(3,4-methylenedioxyphenyl)benzofuran

CHEMBL470982

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	+	0.9835	98.35%
Caco-2	+	0.5489	54.89%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7743	77.43%
OATP2B1 inhibitior	-	0.8633	86.33%
OATP1B1 inhibitior	+	0.9172	91.72%
OATP1B3 inhibitior	+	0.9261	92.61%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.7783	77.83%
P-glycoprotein inhibitior	+	0.7409	74.09%
P-glycoprotein substrate	-	0.8186	81.86%
CYP3A4 substrate	-	0.5134	51.34%
CYP2C9 substrate	-	0.8005	80.05%
CYP2D6 substrate	-	0.6854	68.54%
CYP3A4 inhibition	-	0.6568	65.68%
CYP2C9 inhibition	-	0.6585	65.85%
CYP2C19 inhibition	-	0.5886	58.86%
CYP2D6 inhibition	-	0.6312	63.12%
CYP1A2 inhibition	+	0.6941	69.41%
CYP2C8 inhibition	+	0.6885	68.85%
CYP inhibitory promiscuity	-	0.5538	55.38%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.4018	40.18%
Eye corrosion	-	0.9851	98.51%
Eye irritation	-	0.5996	59.96%
Skin irritation	-	0.6721	67.21%
Skin corrosion	-	0.9098	90.98%
Ames mutagenesis	-	0.5054	50.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8875	88.75%
Micronuclear	-	0.5741	57.41%
Hepatotoxicity	-	0.5727	57.27%
skin sensitisation	-	0.8085	80.85%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.7991	79.91%
Acute Oral Toxicity (c)	III	0.7564	75.64%
Estrogen receptor binding	+	0.9553	95.53%
Androgen receptor binding	+	0.9238	92.38%
Thyroid receptor binding	+	0.7604	76.04%
Glucocorticoid receptor binding	+	0.8634	86.34%
Aromatase binding	+	0.9353	93.53%
PPAR gamma	+	0.8997	89.97%
Honey bee toxicity	-	0.8810	88.10%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7555	75.55%
Fish aquatic toxicity	-	0.3866	38.66%

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.21%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.01%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.77%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.91%	96.77%
CHEMBL2039	P27338	Monoamine oxidase B	90.95%	92.51%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	90.43%	83.57%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.15%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.90%	86.33%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	87.15%	95.78%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.18%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.56%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.43%	85.14%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	83.09%	96.37%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.05%	96.95%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	83.03%	80.96%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.03%	95.17%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	82.15%	96.09%
CHEMBL5805	Q9NR97	Toll-like receptor 8	82.11%	96.25%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.95%	95.50%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.58%	85.30%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.26%	92.62%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.05%	90.71%
CHEMBL2216739	Q92523	Carnitine O-palmitoyltransferase 1, muscle isoform	80.81%	88.33%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.45%	91.71%

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.