Rickiol E2

Details

• Internal ID: 59a860fc-8754-48c4-9a21-ecc505738966
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (3E,20R,22R)-20-hydroxy-22-[(2R)-2-hydroxypropyl]-1-oxacyclodocos-3-en-2-one
• InChI: InChI=1S/C24H44O4/c1-21(25)19-23-20-22(26)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-24(27)28-23/h16,18,21-23,25-26H,2-15,17,19-20H2,1H3/b18-16+/t21-,22-,23-/m1/s1
• InChI Key: HFESXCIKKUFZAQ-AEVAFVADSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₄₄O₄
• Molecular Weight: 396.60 g/mol
• Exact Mass: 396.32395988 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 7.80
• Atomic LogP (AlogP): 5.84
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9005	90.05%
Caco-2	-	0.5423	54.23%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7237	72.37%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.9091	90.91%
OATP1B3 inhibitior	+	0.9433	94.33%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.5964	59.64%
P-glycoprotein inhibitior	-	0.7204	72.04%
P-glycoprotein substrate	-	0.7921	79.21%
CYP3A4 substrate	-	0.5128	51.28%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8902	89.02%
CYP3A4 inhibition	-	0.6963	69.63%
CYP2C9 inhibition	-	0.9368	93.68%
CYP2C19 inhibition	-	0.8311	83.11%
CYP2D6 inhibition	-	0.9518	95.18%
CYP1A2 inhibition	-	0.8166	81.66%
CYP2C8 inhibition	-	0.9198	91.98%
CYP inhibitory promiscuity	-	0.9679	96.79%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8943	89.43%
Carcinogenicity (trinary)	Non-required	0.6429	64.29%
Eye corrosion	-	0.9288	92.88%
Eye irritation	-	0.6831	68.31%
Skin irritation	-	0.5789	57.89%
Skin corrosion	-	0.9104	91.04%
Ames mutagenesis	-	0.7970	79.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7132	71.32%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.6052	60.52%
skin sensitisation	-	0.8337	83.37%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.5504	55.04%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.6021	60.21%
Acute Oral Toxicity (c)	III	0.6488	64.88%
Estrogen receptor binding	+	0.5317	53.17%
Androgen receptor binding	-	0.7700	77.00%
Thyroid receptor binding	+	0.5809	58.09%
Glucocorticoid receptor binding	+	0.6352	63.52%
Aromatase binding	-	0.7080	70.80%
PPAR gamma	-	0.4931	49.31%
Honey bee toxicity	-	0.9559	95.59%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.7754	77.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.84%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.87%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.53%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.18%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.19%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.33%	96.09%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	87.12%	92.88%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.69%	92.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.09%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.09%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.50%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.46%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.41%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.94%	90.71%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.71%	93.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683945
• LOTUS: LTS0071864
• wikiData: Q105027260