Rickiol E

Details

• Internal ID: 3866c58f-ea4b-4279-b76e-cecde8c42c62
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (3E,20S)-20-[(2R,4R)-2,4-dihydroxypentyl]-1-oxacycloicos-3-en-2-one
• InChI: InChI=1S/C24H44O4/c1-21(25)19-22(26)20-23-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-24(27)28-23/h16,18,21-23,25-26H,2-15,17,19-20H2,1H3/b18-16+/t21-,22-,23+/m1/s1
• InChI Key: SQCWVFMWNBADBV-KGMVHGDISA-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: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7486	74.86%
Caco-2	+	0.5435	54.35%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6398	63.98%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.9087	90.87%
OATP1B3 inhibitior	+	0.9500	95.00%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.6110	61.10%
P-glycoprotein inhibitior	-	0.7032	70.32%
P-glycoprotein substrate	-	0.8397	83.97%
CYP3A4 substrate	-	0.5390	53.90%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8902	89.02%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	-	0.8964	89.64%
CYP2C19 inhibition	-	0.8105	81.05%
CYP2D6 inhibition	-	0.9403	94.03%
CYP1A2 inhibition	-	0.7731	77.31%
CYP2C8 inhibition	-	0.9237	92.37%
CYP inhibitory promiscuity	-	0.9404	94.04%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9128	91.28%
Carcinogenicity (trinary)	Non-required	0.6950	69.50%
Eye corrosion	-	0.9390	93.90%
Eye irritation	-	0.7222	72.22%
Skin irritation	-	0.5333	53.33%
Skin corrosion	-	0.9055	90.55%
Ames mutagenesis	-	0.7870	78.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4106	41.06%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.6552	65.52%
skin sensitisation	-	0.8101	81.01%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.5496	54.96%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7744	77.44%
Acute Oral Toxicity (c)	III	0.6879	68.79%
Estrogen receptor binding	+	0.5607	56.07%
Androgen receptor binding	-	0.7663	76.63%
Thyroid receptor binding	+	0.5504	55.04%
Glucocorticoid receptor binding	+	0.5449	54.49%
Aromatase binding	-	0.7031	70.31%
PPAR gamma	-	0.5146	51.46%
Honey bee toxicity	-	0.9665	96.65%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.6939	69.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.26%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.20%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.43%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.48%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.41%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.48%	93.56%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.49%	92.88%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.21%	85.14%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.02%	93.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.25%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.20%	92.62%
CHEMBL230	P35354	Cyclooxygenase-2	81.15%	89.63%
CHEMBL3401	O75469	Pregnane X receptor	80.63%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.59%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.31%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683942
• LOTUS: LTS0253909
• wikiData: Q105257767