Rickenyl B

Details

• Internal ID: 488a3799-a32c-4056-a67e-d7f828fe138d
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: 4,5-dimethoxy-3,6-bis(4-methoxyphenyl)cyclohexa-3,5-diene-1,2-dione
• SMILES (Canonical): COC1=CC=C(C=C1)C2=C(C(=C(C(=O)C2=O)C3=CC=C(C=C3)OC)OC)OC
• SMILES (Isomeric): COC1=CC=C(C=C1)C2=C(C(=C(C(=O)C2=O)C3=CC=C(C=C3)OC)OC)OC
• InChI: InChI=1S/C22H20O6/c1-25-15-9-5-13(6-10-15)17-19(23)20(24)18(22(28-4)21(17)27-3)14-7-11-16(26-2)12-8-14/h5-12H,1-4H3
• InChI Key: RVHMPIHHNZVLMH-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₀O₆
• Molecular Weight: 380.40 g/mol
• Exact Mass: 380.12598835 g/mol
• Topological Polar Surface Area (TPSA): 71.10 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.27
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• 4,5-dimethoxy-3,6-bis(4-methoxyphenyl)cyclohexa-3,5-diene-1,2-dione
• RefChem:179401
• SCHEMBL29664101
• CHEBI:202066

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.8104	81.04%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8533	85.33%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9696	96.96%
OATP1B3 inhibitior	+	0.9379	93.79%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9165	91.65%
P-glycoprotein inhibitior	+	0.8432	84.32%
P-glycoprotein substrate	-	0.9898	98.98%
CYP3A4 substrate	-	0.6027	60.27%
CYP2C9 substrate	-	0.8175	81.75%
CYP2D6 substrate	-	0.7551	75.51%
CYP3A4 inhibition	+	0.5516	55.16%
CYP2C9 inhibition	-	0.8375	83.75%
CYP2C19 inhibition	+	0.7168	71.68%
CYP2D6 inhibition	-	0.9305	93.05%
CYP1A2 inhibition	+	0.6560	65.60%
CYP2C8 inhibition	-	0.9362	93.62%
CYP inhibitory promiscuity	+	0.8039	80.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7268	72.68%
Carcinogenicity (trinary)	Non-required	0.4893	48.93%
Eye corrosion	-	0.9883	98.83%
Eye irritation	+	0.6969	69.69%
Skin irritation	-	0.8507	85.07%
Skin corrosion	-	0.9852	98.52%
Ames mutagenesis	-	0.6261	62.61%
Human Ether-a-go-go-Related Gene inhibition	+	0.7323	73.23%
Micronuclear	+	0.6559	65.59%
Hepatotoxicity	-	0.5236	52.36%
skin sensitisation	-	0.8318	83.18%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.6635	66.35%
Acute Oral Toxicity (c)	III	0.5185	51.85%
Estrogen receptor binding	+	0.9344	93.44%
Androgen receptor binding	+	0.8809	88.09%
Thyroid receptor binding	+	0.6194	61.94%
Glucocorticoid receptor binding	+	0.7736	77.36%
Aromatase binding	-	0.5470	54.70%
PPAR gamma	+	0.7119	71.19%
Honey bee toxicity	-	0.9221	92.21%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.7300	73.00%
Fish aquatic toxicity	+	0.9948	99.48%

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	96.04%	95.56%
CHEMBL2581	P07339	Cathepsin D	95.11%	98.95%
CHEMBL1907	P15144	Aminopeptidase N	94.71%	93.31%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.49%	94.00%
CHEMBL221	P23219	Cyclooxygenase-1	86.92%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.65%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.49%	86.33%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	81.69%	92.67%
CHEMBL3401	O75469	Pregnane X receptor	81.02%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.39%	86.92%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122211328
• LOTUS: LTS0228956
• wikiData: Q77368950