Tetraorcinol A

Details

• Internal ID: 5e8cfaa2-76da-4871-87b3-550cac149630
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers
• IUPAC Name: 3-[3-[3-(3-hydroxy-5-methylphenoxy)-5-methylphenoxy]-5-methylphenoxy]-5-methylphenol
• InChI: InChI=1S/C28H26O5/c1-17-5-21(29)13-23(7-17)31-25-9-19(3)11-27(15-25)33-28-12-20(4)10-26(16-28)32-24-8-18(2)6-22(30)14-24/h5-16,29-30H,1-4H3
• InChI Key: GCRXOPLXXKJFAD-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₆O₅
• Molecular Weight: 442.50 g/mol
• Exact Mass: 442.17802393 g/mol
• Topological Polar Surface Area (TPSA): 68.20 Ų
• XlogP: 7.30
• Atomic LogP (AlogP): 7.71
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9859	98.59%
Caco-2	+	0.5187	51.87%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8615	86.15%
OATP2B1 inhibitior	-	0.8548	85.48%
OATP1B1 inhibitior	+	0.9205	92.05%
OATP1B3 inhibitior	+	0.9247	92.47%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.5982	59.82%
P-glycoprotein inhibitior	+	0.6395	63.95%
P-glycoprotein substrate	-	0.9908	99.08%
CYP3A4 substrate	-	0.6545	65.45%
CYP2C9 substrate	-	0.7461	74.61%
CYP2D6 substrate	-	0.6838	68.38%
CYP3A4 inhibition	+	0.5060	50.60%
CYP2C9 inhibition	-	0.8301	83.01%
CYP2C19 inhibition	-	0.5842	58.42%
CYP2D6 inhibition	-	0.9099	90.99%
CYP1A2 inhibition	+	0.6442	64.42%
CYP2C8 inhibition	-	0.8423	84.23%
CYP inhibitory promiscuity	+	0.6235	62.35%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.5888	58.88%
Carcinogenicity (trinary)	Non-required	0.5889	58.89%
Eye corrosion	-	0.9798	97.98%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.8603	86.03%
Skin corrosion	-	0.9805	98.05%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7822	78.22%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.6858	68.58%
skin sensitisation	-	0.8744	87.44%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	+	0.6131	61.31%
Acute Oral Toxicity (c)	III	0.8392	83.92%
Estrogen receptor binding	+	0.7634	76.34%
Androgen receptor binding	-	0.6525	65.25%
Thyroid receptor binding	+	0.7235	72.35%
Glucocorticoid receptor binding	+	0.7414	74.14%
Aromatase binding	+	0.7439	74.39%
PPAR gamma	+	0.7376	73.76%
Honey bee toxicity	-	0.7556	75.56%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.7900	79.00%
Fish aquatic toxicity	+	0.9593	95.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.17%	95.56%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	89.58%	92.68%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.05%	91.11%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	87.81%	93.65%
CHEMBL3401	O75469	Pregnane X receptor	86.45%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.48%	99.15%
CHEMBL4208	P20618	Proteasome component C5	84.45%	90.00%
CHEMBL2581	P07339	Cathepsin D	82.96%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.94%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.38%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.02%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53494874
• LOTUS: LTS0052065
• wikiData: Q77490882