5-[2-(3,5-Dihydroxyphenoxy)-3,5-dihydroxyphenoxy]benzene-1,2,3-triol

Details

• Internal ID: eddd2fa6-eee7-4026-a11d-63f01c349965
• Taxonomy: Phenylpropanoids and polyketides > Tannins
• IUPAC Name: 5-[2-(3,5-dihydroxyphenoxy)-3,5-dihydroxyphenoxy]benzene-1,2,3-triol
• InChI: InChI=1S/C18H14O9/c19-8-1-9(20)3-11(2-8)27-18-15(24)4-10(21)5-16(18)26-12-6-13(22)17(25)14(23)7-12/h1-7,19-25H
• InChI Key: NRMNNOQYXSDYMN-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₄O₉
• Molecular Weight: 374.30 g/mol
• Exact Mass: 374.06378202 g/mol
• Topological Polar Surface Area (TPSA): 160.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 3.21
• H-Bond Acceptor: 9
• H-Bond Donor: 7
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9068	90.68%
Caco-2	-	0.8273	82.73%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6716	67.16%
OATP2B1 inhibitior	+	0.5786	57.86%
OATP1B1 inhibitior	+	0.8899	88.99%
OATP1B3 inhibitior	+	0.9574	95.74%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7847	78.47%
P-glycoprotein inhibitior	-	0.7181	71.81%
P-glycoprotein substrate	-	0.9720	97.20%
CYP3A4 substrate	-	0.6106	61.06%
CYP2C9 substrate	-	0.7828	78.28%
CYP2D6 substrate	-	0.6975	69.75%
CYP3A4 inhibition	-	0.7655	76.55%
CYP2C9 inhibition	-	0.6110	61.10%
CYP2C19 inhibition	-	0.8214	82.14%
CYP2D6 inhibition	-	0.9236	92.36%
CYP1A2 inhibition	+	0.8292	82.92%
CYP2C8 inhibition	+	0.6876	68.76%
CYP inhibitory promiscuity	+	0.6451	64.51%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7723	77.23%
Carcinogenicity (trinary)	Non-required	0.5355	53.55%
Eye corrosion	-	0.9711	97.11%
Eye irritation	+	0.9263	92.63%
Skin irritation	+	0.5226	52.26%
Skin corrosion	-	0.7569	75.69%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4240	42.40%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	-	0.5176	51.76%
skin sensitisation	+	0.7945	79.45%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.5867	58.67%
Acute Oral Toxicity (c)	III	0.8994	89.94%
Estrogen receptor binding	+	0.7874	78.74%
Androgen receptor binding	+	0.6842	68.42%
Thyroid receptor binding	+	0.7455	74.55%
Glucocorticoid receptor binding	+	0.8375	83.75%
Aromatase binding	+	0.7356	73.56%
PPAR gamma	+	0.8715	87.15%
Honey bee toxicity	-	0.8309	83.09%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.7351	73.51%
Fish aquatic toxicity	+	0.9658	96.58%

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	98.09%	91.11%
CHEMBL3194	P02766	Transthyretin	95.82%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.74%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.70%	94.00%
CHEMBL4208	P20618	Proteasome component C5	87.38%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.93%	99.17%
CHEMBL1929	P47989	Xanthine dehydrogenase	85.85%	96.12%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.61%	95.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.72%	95.56%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.40%	94.42%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.20%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23427056
• LOTUS: LTS0115380
• wikiData: Q105184653