Diorcinol O

Details

• Internal ID: c8e83aa4-b4f7-4027-9875-c915481e4c60
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers
• IUPAC Name: 3-(3-methoxy-5-methylphenoxy)-5-methyl-4-(3-methylbut-2-enyl)phenol
• InChI: InChI=1S/C20H24O3/c1-13(2)6-7-19-15(4)10-16(21)11-20(19)23-18-9-14(3)8-17(12-18)22-5/h6,8-12,21H,7H2,1-5H3
• InChI Key: IETNEJBWYISTCM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₃
• Molecular Weight: 312.40 g/mol
• Exact Mass: 312.17254462 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 5.32
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• 3-(3-methoxy-5-methylphenoxy)-5-methyl-4-(3-methylbut-2-enyl)phenol
• RefChem:134539
• CHEBI:216145

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9283	92.83%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8407	84.07%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.8849	88.49%
OATP1B3 inhibitior	+	0.9450	94.50%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5657	56.57%
P-glycoprotein inhibitior	-	0.5984	59.84%
P-glycoprotein substrate	-	0.8781	87.81%
CYP3A4 substrate	-	0.5172	51.72%
CYP2C9 substrate	+	0.6000	60.00%
CYP2D6 substrate	+	0.3910	39.10%
CYP3A4 inhibition	-	0.7269	72.69%
CYP2C9 inhibition	-	0.5692	56.92%
CYP2C19 inhibition	+	0.9239	92.39%
CYP2D6 inhibition	-	0.7815	78.15%
CYP1A2 inhibition	+	0.7890	78.90%
CYP2C8 inhibition	+	0.4650	46.50%
CYP inhibitory promiscuity	+	0.9127	91.27%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7056	70.56%
Carcinogenicity (trinary)	Non-required	0.7121	71.21%
Eye corrosion	-	0.9875	98.75%
Eye irritation	+	0.7420	74.20%
Skin irritation	-	0.7848	78.48%
Skin corrosion	-	0.9598	95.98%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8130	81.30%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.6265	62.65%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.4895	48.95%
Acute Oral Toxicity (c)	III	0.7214	72.14%
Estrogen receptor binding	+	0.6208	62.08%
Androgen receptor binding	+	0.6881	68.81%
Thyroid receptor binding	+	0.7254	72.54%
Glucocorticoid receptor binding	+	0.6067	60.67%
Aromatase binding	+	0.6310	63.10%
PPAR gamma	+	0.7302	73.02%
Honey bee toxicity	-	0.7596	75.96%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9954	99.54%

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	96.23%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.21%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.63%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	89.09%	94.73%
CHEMBL4208	P20618	Proteasome component C5	87.97%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.87%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.10%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.14%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.37%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.18%	96.95%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	84.07%	92.68%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.71%	97.21%
CHEMBL2581	P07339	Cathepsin D	80.96%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.12%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684099
• LOTUS: LTS0164932
• wikiData: Q105111970