3,3'-Di-O-methylellagic acid

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	432c4a2e-b085-4e62-8a60-c26587465945
Taxonomy	Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name	6,13-dihydroxy-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
SMILES (Canonical)	COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)OC)O)O
SMILES (Isomeric)	COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)OC)O)O
InChI	InChI=1S/C16H10O8/c1-21-11-7(17)3-5-9-10-6(15(19)23-13(9)11)4-8(18)12(22-2)14(10)24-16(5)20/h3-4,17-18H,1-2H3
InChI Key	KLAGYIBJNXLDTL-UHFFFAOYSA-N
Popularity	26 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₆H₁₀O₈
Molecular Weight	330.24 g/mol
Exact Mass	330.03756727 g/mol
Topological Polar Surface Area (TPSA)	112.00 Å²
XlogP	1.80
Atomic LogP (AlogP)	1.92
H-Bond Acceptor	8
H-Bond Donor	2
Rotatable Bonds	2

Synonyms

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3,3'-Di-O-methylellagic acid

3,8-Di-O-methylellagic acid

3,3-di-o-methylellagic acid

CHEMBL487203

6,13-dihydroxy-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

3,3'-di-O-methylellagicacid

3,8-Di-O-methylellagicacid

Oprea1_264874

SCHEMBL941032

3,3''-Di-O-Methylellagicacid

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	+	0.8832	88.32%
Caco-2	+	0.6508	65.08%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7440	74.40%
OATP2B1 inhibitior	-	0.7067	70.67%
OATP1B1 inhibitior	+	0.9455	94.55%
OATP1B3 inhibitior	+	0.9152	91.52%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7466	74.66%
P-glycoprotein inhibitior	-	0.7286	72.86%
P-glycoprotein substrate	-	0.9548	95.48%
CYP3A4 substrate	-	0.6245	62.45%
CYP2C9 substrate	-	0.8431	84.31%
CYP2D6 substrate	-	0.8139	81.39%
CYP3A4 inhibition	-	0.8982	89.82%
CYP2C9 inhibition	-	0.8122	81.22%
CYP2C19 inhibition	-	0.8385	83.85%
CYP2D6 inhibition	-	0.8697	86.97%
CYP1A2 inhibition	-	0.6108	61.08%
CYP2C8 inhibition	-	0.8965	89.65%
CYP inhibitory promiscuity	-	0.7917	79.17%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5821	58.21%
Eye corrosion	-	0.9801	98.01%
Eye irritation	+	0.8130	81.30%
Skin irritation	-	0.7024	70.24%
Skin corrosion	-	0.9607	96.07%
Ames mutagenesis	+	0.5236	52.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.5648	56.48%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	-	0.5177	51.77%
skin sensitisation	-	0.9288	92.88%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.7971	79.71%
Acute Oral Toxicity (c)	III	0.4751	47.51%
Estrogen receptor binding	+	0.7488	74.88%
Androgen receptor binding	+	0.5781	57.81%
Thyroid receptor binding	-	0.5571	55.71%
Glucocorticoid receptor binding	+	0.7380	73.80%
Aromatase binding	+	0.6589	65.89%
PPAR gamma	+	0.6424	64.24%
Honey bee toxicity	-	0.9117	91.17%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9270	92.70%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	5011.9 nM	Potency	via CMAUP
CHEMBL3577	P00352	Aldehyde dehydrogenase 1A1	10000 nM	Potency	via CMAUP
CHEMBL1293236	P46063	ATP-dependent DNA helicase Q1	3162.3 nM	Potency	via CMAUP
CHEMBL1293237	P54132	Bloom syndrome protein	14125.4 nM	Potency	via CMAUP
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	446.7 nM 446.7 nM	Potency Potency	via CMAUP via Super-PRED
CHEMBL1293226	B2RXH2	Lysine-specific demethylase 4D-like	7079.5 nM	Potency	via CMAUP
CHEMBL1293224	P10636	Microtubule-associated protein tau	14125.4 nM	Potency	via CMAUP
CHEMBL1075138	Q9NUW8	Tyrosyl-DNA phosphodiesterase 1	562.3 nM 562.3 nM	Potency Potency	via Super-PRED via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.48%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.17%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.21%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.44%	94.45%
CHEMBL2581	P07339	Cathepsin D	85.19%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	83.89%	94.73%
CHEMBL2535	P11166	Glucose transporter	83.44%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.33%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.18%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.22%	99.15%
CHEMBL1951	P21397	Monoamine oxidase A	80.24%	91.49%

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.

Aglaia elaeagnoidea

Albertisia papuana

Aristolochia littoralis

Artemisia biennis

Astragalus asper

Astragalus gummifer

Aulacomnium androgynum

Baphia pubescens

Borkhausenia intermedia

Callisthene major

Cardiospermum halicacabum

Castanopsis fissa