Cordyol E

Details

• Internal ID: 06c19015-bd21-44a1-96b6-f2cad6fc6120
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers
• IUPAC Name: 3-(3-methoxy-5-methylphenoxy)-5-methylphenol
• SMILES (Canonical): CC1=CC(=CC(=C1)OC2=CC(=CC(=C2)OC)C)O
• SMILES (Isomeric): CC1=CC(=CC(=C1)OC2=CC(=CC(=C2)OC)C)O
• InChI: InChI=1S/C15H16O3/c1-10-4-12(16)8-14(6-10)18-15-7-11(2)5-13(9-15)17-3/h4-9,16H,1-3H3
• InChI Key: MCACKYTWGZKQCS-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₃
• Molecular Weight: 244.28 g/mol
• Exact Mass: 244.109944368 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.81
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• CHEMBL2332160

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9947	99.47%
Caco-2	+	0.8806	88.06%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8744	87.44%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9131	91.31%
OATP1B3 inhibitior	+	0.9544	95.44%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7454	74.54%
P-glycoprotein inhibitior	-	0.7830	78.30%
P-glycoprotein substrate	-	0.9798	97.98%
CYP3A4 substrate	-	0.6307	63.07%
CYP2C9 substrate	-	0.7664	76.64%
CYP2D6 substrate	+	0.3613	36.13%
CYP3A4 inhibition	-	0.8047	80.47%
CYP2C9 inhibition	-	0.9805	98.05%
CYP2C19 inhibition	-	0.5156	51.56%
CYP2D6 inhibition	-	0.9348	93.48%
CYP1A2 inhibition	+	0.6732	67.32%
CYP2C8 inhibition	-	0.7707	77.07%
CYP inhibitory promiscuity	-	0.5678	56.78%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.5908	59.08%
Carcinogenicity (trinary)	Non-required	0.5900	59.00%
Eye corrosion	-	0.9603	96.03%
Eye irritation	+	0.8820	88.20%
Skin irritation	-	0.7319	73.19%
Skin corrosion	-	0.9827	98.27%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3789	37.89%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8879	88.79%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.5362	53.62%
Acute Oral Toxicity (c)	III	0.5995	59.95%
Estrogen receptor binding	+	0.5687	56.87%
Androgen receptor binding	-	0.6001	60.01%
Thyroid receptor binding	+	0.6731	67.31%
Glucocorticoid receptor binding	+	0.5483	54.83%
Aromatase binding	+	0.6101	61.01%
PPAR gamma	-	0.6138	61.38%
Honey bee toxicity	-	0.8193	81.93%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.8000	80.00%
Fish aquatic toxicity	+	0.8801	88.01%

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	92.04%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.78%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.09%	99.15%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	89.43%	92.68%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.48%	96.09%
CHEMBL4208	P20618	Proteasome component C5	86.17%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.06%	94.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.50%	93.65%
CHEMBL3401	O75469	Pregnane X receptor	83.26%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71665371
• LOTUS: LTS0027416
• wikiData: Q75059040