[3-(3,5-dihydroxyphenyl)-4,6-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]-(4-hydroxyphenyl)methanone

Details

• Internal ID: 4659e289-a056-4c1d-971e-0d98525fc323
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: [3-(3,5-dihydroxyphenyl)-4,6-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]-(4-hydroxyphenyl)methanone
• InChI: InChI=1S/C28H22O7/c29-17-5-1-14(2-6-17)24-25(16-9-19(31)11-20(32)10-16)26-22(12-21(33)13-23(26)34)27(24)28(35)15-3-7-18(30)8-4-15/h1-13,24-25,27,29-34H
• InChI Key: FQVHLQDBUOYEEX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₂O₇
• Molecular Weight: 470.50 g/mol
• Exact Mass: 470.13655304 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.82
• H-Bond Acceptor: 7
• H-Bond Donor: 6
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9926	99.26%
Caco-2	-	0.7553	75.53%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7912	79.12%
OATP2B1 inhibitior	-	0.5590	55.90%
OATP1B1 inhibitior	+	0.8796	87.96%
OATP1B3 inhibitior	-	0.3604	36.04%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.6760	67.60%
P-glycoprotein inhibitior	-	0.7053	70.53%
P-glycoprotein substrate	-	0.8329	83.29%
CYP3A4 substrate	+	0.5205	52.05%
CYP2C9 substrate	-	0.6107	61.07%
CYP2D6 substrate	-	0.7365	73.65%
CYP3A4 inhibition	+	0.6085	60.85%
CYP2C9 inhibition	+	0.8863	88.63%
CYP2C19 inhibition	+	0.8194	81.94%
CYP2D6 inhibition	-	0.8652	86.52%
CYP1A2 inhibition	+	0.9406	94.06%
CYP2C8 inhibition	+	0.8491	84.91%
CYP inhibitory promiscuity	+	0.7782	77.82%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5432	54.32%
Eye corrosion	-	0.9954	99.54%
Eye irritation	+	0.8610	86.10%
Skin irritation	+	0.7430	74.30%
Skin corrosion	-	0.9692	96.92%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5154	51.54%
Micronuclear	+	0.7959	79.59%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.6509	65.09%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.6014	60.14%
Acute Oral Toxicity (c)	III	0.6001	60.01%
Estrogen receptor binding	+	0.7205	72.05%
Androgen receptor binding	+	0.8585	85.85%
Thyroid receptor binding	+	0.6096	60.96%
Glucocorticoid receptor binding	+	0.8584	85.84%
Aromatase binding	+	0.5848	58.48%
PPAR gamma	+	0.8846	88.46%
Honey bee toxicity	-	0.9011	90.11%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9847	98.47%

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	97.70%	91.11%
CHEMBL3194	P02766	Transthyretin	91.96%	90.71%
CHEMBL4208	P20618	Proteasome component C5	89.03%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.87%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.30%	93.40%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.47%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.81%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.55%	89.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.48%	85.00%
CHEMBL2535	P11166	Glucose transporter	81.78%	98.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.30%	92.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.07%	99.17%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.05%	89.67%

Plants that contains it

• Caragana sinica

Cross-Links

• PubChem: 78191901
• LOTUS: LTS0119315
• wikiData: Q104999906