[3-(2,4-Dihydroxybenzoyl)-6,7-dihydroxy-1-(4-hydroxyphenyl)-1,2-dihydronaphthalen-2-yl]-(2,4-dihydroxyphenyl)methanone

Details

• Internal ID: 7e019621-6431-491b-96d9-e00b03d74d37
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: [3-(2,4-dihydroxybenzoyl)-6,7-dihydroxy-1-(4-hydroxyphenyl)-1,2-dihydronaphthalen-2-yl]-(2,4-dihydroxyphenyl)methanone
• InChI: InChI=1S/C30H22O9/c31-16-3-1-14(2-4-16)27-21-13-26(37)25(36)10-15(21)9-22(29(38)19-7-5-17(32)11-23(19)34)28(27)30(39)20-8-6-18(33)12-24(20)35/h1-13,27-28,31-37H
• InChI Key: CKSOCNIEFOVYRC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₂O₉
• Molecular Weight: 526.50 g/mol
• Exact Mass: 526.12638228 g/mol
• Topological Polar Surface Area (TPSA): 176.00 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 4.54
• H-Bond Acceptor: 9
• H-Bond Donor: 7
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9809	98.09%
Caco-2	-	0.8454	84.54%
Blood Brain Barrier	-	0.8129	81.29%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6255	62.55%
OATP2B1 inhibitior	+	0.5704	57.04%
OATP1B1 inhibitior	+	0.8953	89.53%
OATP1B3 inhibitior	+	0.9398	93.98%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9588	95.88%
BSEP inhibitior	+	0.7163	71.63%
P-glycoprotein inhibitior	-	0.6824	68.24%
P-glycoprotein substrate	-	0.6685	66.85%
CYP3A4 substrate	+	0.5416	54.16%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8499	84.99%
CYP3A4 inhibition	-	0.6762	67.62%
CYP2C9 inhibition	+	0.8179	81.79%
CYP2C19 inhibition	-	0.8532	85.32%
CYP2D6 inhibition	-	0.9048	90.48%
CYP1A2 inhibition	+	0.7854	78.54%
CYP2C8 inhibition	+	0.6470	64.70%
CYP inhibitory promiscuity	+	0.7189	71.89%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9054	90.54%
Carcinogenicity (trinary)	Non-required	0.5198	51.98%
Eye corrosion	-	0.9950	99.50%
Eye irritation	+	0.5935	59.35%
Skin irritation	+	0.5249	52.49%
Skin corrosion	-	0.9054	90.54%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6828	68.28%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	-	0.5948	59.48%
skin sensitisation	+	0.5682	56.82%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.5672	56.72%
Acute Oral Toxicity (c)	IV	0.3920	39.20%
Estrogen receptor binding	+	0.7956	79.56%
Androgen receptor binding	+	0.8612	86.12%
Thyroid receptor binding	-	0.5114	51.14%
Glucocorticoid receptor binding	+	0.7416	74.16%
Aromatase binding	-	0.6873	68.73%
PPAR gamma	+	0.8394	83.94%
Honey bee toxicity	-	0.7519	75.19%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9962	99.62%

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	99.02%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.26%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.76%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.81%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.71%	97.09%
CHEMBL3194	P02766	Transthyretin	85.39%	90.71%
CHEMBL2581	P07339	Cathepsin D	84.44%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.03%	95.56%
CHEMBL4208	P20618	Proteasome component C5	82.97%	90.00%
CHEMBL2535	P11166	Glucose transporter	82.91%	98.75%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.73%	97.33%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.83%	85.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.68%	90.71%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.44%	89.67%

Plants that contains it

• Myracrodruon urundeuva

Cross-Links

• PubChem: 162925832
• LOTUS: LTS0063190
• wikiData: Q104962737