irilin D

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	c4e4fda4-cee8-4505-a37f-7711e067e2ca
Taxonomy	Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones
IUPAC Name	3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one
SMILES (Canonical)	COC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC(=C(C=C3)O)O)O
SMILES (Isomeric)	COC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC(=C(C=C3)O)O)O
InChI	InChI=1S/C16H12O7/c1-22-16-11(19)5-12-13(15(16)21)14(20)8(6-23-12)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3
InChI Key	VYCWOMOGAIPFPW-UHFFFAOYSA-N
Popularity	2 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₁₆H₁₂O₇
Molecular Weight	316.26 g/mol
Exact Mass	316.05830272 g/mol
Topological Polar Surface Area (TPSA)	116.00 Å²
XlogP	2.30
Atomic LogP (AlogP)	2.29
H-Bond Acceptor	7
H-Bond Donor	4
Rotatable Bonds	2

Synonyms

Top

SCHEMBL571722

CHEMBL469927

3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9095	90.95%
Caco-2	+	0.8195	81.95%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6297	62.97%
OATP2B1 inhibitior	-	0.5491	54.91%
OATP1B1 inhibitior	+	0.9619	96.19%
OATP1B3 inhibitior	+	0.9904	99.04%
MATE1 inhibitior	+	0.5400	54.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8155	81.55%
P-glycoprotein inhibitior	-	0.7771	77.71%
P-glycoprotein substrate	-	0.9323	93.23%
CYP3A4 substrate	+	0.5422	54.22%
CYP2C9 substrate	-	0.6887	68.87%
CYP2D6 substrate	-	0.8370	83.70%
CYP3A4 inhibition	+	0.6330	63.30%
CYP2C9 inhibition	-	0.7982	79.82%
CYP2C19 inhibition	-	0.6361	63.61%
CYP2D6 inhibition	-	0.8687	86.87%
CYP1A2 inhibition	+	0.9091	90.91%
CYP2C8 inhibition	+	0.6645	66.45%
CYP inhibitory promiscuity	+	0.7089	70.89%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6208	62.08%
Eye corrosion	-	0.9790	97.90%
Eye irritation	+	0.7940	79.40%
Skin irritation	-	0.6006	60.06%
Skin corrosion	-	0.9153	91.53%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6809	68.09%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	+	0.7500	75.00%
skin sensitisation	-	0.9054	90.54%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7268	72.68%
Acute Oral Toxicity (c)	III	0.6309	63.09%
Estrogen receptor binding	+	0.9094	90.94%
Androgen receptor binding	+	0.8315	83.15%
Thyroid receptor binding	+	0.6843	68.43%
Glucocorticoid receptor binding	+	0.9027	90.27%
Aromatase binding	+	0.7457	74.57%
PPAR gamma	+	0.7409	74.09%
Honey bee toxicity	-	0.8189	81.89%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.8562	85.62%

Targets

Top

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	99.17%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.97%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.41%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.57%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.14%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.64%	89.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	90.89%	80.78%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.64%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.54%	95.56%
CHEMBL3194	P02766	Transthyretin	82.36%	90.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.95%	90.71%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	81.41%	98.11%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.25%	94.42%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	80.43%	93.24%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.26%	99.17%

Plants that contains it

Top

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.