1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-yl acetate

Details

• Internal ID: 8ce60092-8c9c-43c5-a1ee-de6b48df03d4
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: [1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-yl] acetate
• InChI: InChI=1S/C21H26O5/c1-15(22)26-19(12-8-17-9-13-20(24)21(25)14-17)5-3-2-4-16-6-10-18(23)11-7-16/h6-7,9-11,13-14,19,23-25H,2-5,8,12H2,1H3
• InChI Key: FNZIZWQXFYAOOE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₅
• Molecular Weight: 358.40 g/mol
• Exact Mass: 358.17802393 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 4.08
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 9

Synonyms

• 1966137-44-9
• starbld0004113

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8964	89.64%
Caco-2	+	0.5871	58.71%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.9477	94.77%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9317	93.17%
OATP1B3 inhibitior	+	0.9259	92.59%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.7615	76.15%
P-glycoprotein inhibitior	+	0.6520	65.20%
P-glycoprotein substrate	-	0.5799	57.99%
CYP3A4 substrate	+	0.5869	58.69%
CYP2C9 substrate	-	0.6075	60.75%
CYP2D6 substrate	-	0.8237	82.37%
CYP3A4 inhibition	-	0.7950	79.50%
CYP2C9 inhibition	-	0.5733	57.33%
CYP2C19 inhibition	+	0.5555	55.55%
CYP2D6 inhibition	-	0.9102	91.02%
CYP1A2 inhibition	+	0.5588	55.88%
CYP2C8 inhibition	+	0.4889	48.89%
CYP inhibitory promiscuity	-	0.7486	74.86%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7834	78.34%
Carcinogenicity (trinary)	Non-required	0.6660	66.60%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.7412	74.12%
Skin irritation	-	0.7411	74.11%
Skin corrosion	-	0.9454	94.54%
Ames mutagenesis	-	0.6070	60.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.9096	90.96%
Micronuclear	-	0.7241	72.41%
Hepatotoxicity	-	0.7875	78.75%
skin sensitisation	-	0.8093	80.93%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.5542	55.42%
Acute Oral Toxicity (c)	III	0.7321	73.21%
Estrogen receptor binding	+	0.9332	93.32%
Androgen receptor binding	+	0.8556	85.56%
Thyroid receptor binding	+	0.6989	69.89%
Glucocorticoid receptor binding	+	0.6916	69.16%
Aromatase binding	+	0.6107	61.07%
PPAR gamma	+	0.5961	59.61%
Honey bee toxicity	-	0.7600	76.00%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9934	99.34%

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	97.73%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.42%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.86%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.47%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.34%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.91%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.47%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	90.47%	94.73%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	89.31%	100.00%
CHEMBL236	P41143	Delta opioid receptor	88.79%	99.35%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.37%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.43%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.82%	95.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.95%	90.71%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.68%	94.00%

Plants that contains it

• Curcuma kwangsiensis

Cross-Links

• PubChem: 75298293
• LOTUS: LTS0041469
• wikiData: Q104998621