Rickenyl E

Details

• Internal ID: f94f1129-2e5b-4af7-9aae-6c1259030c8c
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: 2-hydroxy-5-methoxy-3,6-bis(4-methoxyphenyl)cyclohexa-2,5-diene-1,4-dione
• SMILES (Canonical): COC1=CC=C(C=C1)C2=C(C(=O)C(=C(C2=O)OC)C3=CC=C(C=C3)OC)O
• SMILES (Isomeric): COC1=CC=C(C=C1)C2=C(C(=O)C(=C(C2=O)OC)C3=CC=C(C=C3)OC)O
• InChI: InChI=1S/C21H18O6/c1-25-14-8-4-12(5-9-14)16-18(22)19(23)17(21(27-3)20(16)24)13-6-10-15(26-2)11-7-13/h4-11,22H,1-3H3
• InChI Key: OQTSNRSDQJMUIN-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₁₈O₆
• Molecular Weight: 366.40 g/mol
• Exact Mass: 366.11033829 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.18
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9932	99.32%
Caco-2	+	0.7352	73.52%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8673	86.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9479	94.79%
OATP1B3 inhibitior	+	0.8948	89.48%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9197	91.97%
P-glycoprotein inhibitior	+	0.7852	78.52%
P-glycoprotein substrate	-	0.9826	98.26%
CYP3A4 substrate	-	0.5530	55.30%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8380	83.80%
CYP3A4 inhibition	-	0.6772	67.72%
CYP2C9 inhibition	-	0.8548	85.48%
CYP2C19 inhibition	+	0.6208	62.08%
CYP2D6 inhibition	-	0.9058	90.58%
CYP1A2 inhibition	-	0.5774	57.74%
CYP2C8 inhibition	-	0.8307	83.07%
CYP inhibitory promiscuity	+	0.5744	57.44%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7178	71.78%
Carcinogenicity (trinary)	Non-required	0.4787	47.87%
Eye corrosion	-	0.9915	99.15%
Eye irritation	+	0.6826	68.26%
Skin irritation	-	0.8070	80.70%
Skin corrosion	-	0.9821	98.21%
Ames mutagenesis	-	0.6161	61.61%
Human Ether-a-go-go-Related Gene inhibition	-	0.4699	46.99%
Micronuclear	+	0.7059	70.59%
Hepatotoxicity	-	0.6059	60.59%
skin sensitisation	-	0.8342	83.42%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.6337	63.37%
Acute Oral Toxicity (c)	III	0.5103	51.03%
Estrogen receptor binding	+	0.9186	91.86%
Androgen receptor binding	+	0.8620	86.20%
Thyroid receptor binding	+	0.6535	65.35%
Glucocorticoid receptor binding	+	0.7368	73.68%
Aromatase binding	+	0.5319	53.19%
PPAR gamma	+	0.8210	82.10%
Honey bee toxicity	-	0.9364	93.64%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9925	99.25%

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	95.35%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.38%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.51%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.70%	94.00%
CHEMBL1907	P15144	Aminopeptidase N	89.07%	93.31%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.84%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.25%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.72%	99.15%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.16%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.09%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122211330
• LOTUS: LTS0132077
• wikiData: Q75067416