Rickenyl A

Details

• Internal ID: 2df4a34e-736f-4f01-9ff5-8d0d45ce4748
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls
• IUPAC Name: 4,5-dimethoxy-3,6-bis(4-methoxyphenyl)benzene-1,2-diol
• SMILES (Canonical): COC1=CC=C(C=C1)C2=C(C(=C(C(=C2OC)OC)C3=CC=C(C=C3)OC)O)O
• SMILES (Isomeric): COC1=CC=C(C=C1)C2=C(C(=C(C(=C2OC)OC)C3=CC=C(C=C3)OC)O)O
• InChI: InChI=1S/C22H22O6/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/h5-12,23-24H,1-4H3
• InChI Key: JOVXGJFDWIAZDW-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₂O₆
• Molecular Weight: 382.40 g/mol
• Exact Mass: 382.14163842 g/mol
• Topological Polar Surface Area (TPSA): 77.40 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.47
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• CHEMBL4206826

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9714	97.14%
Caco-2	+	0.6483	64.83%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8676	86.76%
OATP2B1 inhibitior	-	0.8569	85.69%
OATP1B1 inhibitior	+	0.9022	90.22%
OATP1B3 inhibitior	+	0.9151	91.51%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9323	93.23%
P-glycoprotein inhibitior	+	0.7483	74.83%
P-glycoprotein substrate	-	0.9843	98.43%
CYP3A4 substrate	-	0.5785	57.85%
CYP2C9 substrate	-	0.7864	78.64%
CYP2D6 substrate	+	0.3759	37.59%
CYP3A4 inhibition	-	0.8652	86.52%
CYP2C9 inhibition	-	0.8703	87.03%
CYP2C19 inhibition	-	0.6649	66.49%
CYP2D6 inhibition	-	0.9256	92.56%
CYP1A2 inhibition	+	0.5818	58.18%
CYP2C8 inhibition	+	0.5724	57.24%
CYP inhibitory promiscuity	+	0.5591	55.91%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7650	76.50%
Carcinogenicity (trinary)	Non-required	0.5418	54.18%
Eye corrosion	-	0.9796	97.96%
Eye irritation	+	0.8243	82.43%
Skin irritation	-	0.7867	78.67%
Skin corrosion	-	0.9097	90.97%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6812	68.12%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.8637	86.37%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	-	0.7717	77.17%
Acute Oral Toxicity (c)	III	0.6819	68.19%
Estrogen receptor binding	+	0.8986	89.86%
Androgen receptor binding	+	0.8398	83.98%
Thyroid receptor binding	+	0.7714	77.14%
Glucocorticoid receptor binding	+	0.8399	83.99%
Aromatase binding	+	0.7031	70.31%
PPAR gamma	+	0.7587	75.87%
Honey bee toxicity	-	0.9841	98.41%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.9686	96.86%

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	94.30%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.48%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.18%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.37%	94.00%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	89.33%	92.68%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.84%	86.92%
CHEMBL4208	P20618	Proteasome component C5	88.31%	90.00%
CHEMBL1907	P15144	Aminopeptidase N	87.05%	93.31%
CHEMBL2581	P07339	Cathepsin D	85.40%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.00%	95.56%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	84.53%	95.64%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.85%	86.33%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.72%	91.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122206713
• LOTUS: LTS0231607
• wikiData: Q77425165