Rickiol D

Details

• Internal ID: 3a3ada26-f50e-4862-9827-d073b891b624
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (3E,5S,20S)-20-[(2R,4R)-2,4-dihydroxypentyl]-5-hydroxy-1-oxacycloicos-3-en-2-one
• InChI: InChI=1S/C24H44O5/c1-20(25)18-22(27)19-23-15-13-11-9-7-5-3-2-4-6-8-10-12-14-21(26)16-17-24(28)29-23/h16-17,20-23,25-27H,2-15,18-19H2,1H3/b17-16+/t20-,21+,22-,23+/m1/s1
• InChI Key: WFHNHKIPMIIXND-RWFKHETPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₄₄O₅
• Molecular Weight: 412.60 g/mol
• Exact Mass: 412.31887450 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 4.81
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7759	77.59%
Caco-2	-	0.6108	61.08%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7034	70.34%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.9048	90.48%
OATP1B3 inhibitior	+	0.9422	94.22%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5298	52.98%
P-glycoprotein inhibitior	-	0.7058	70.58%
P-glycoprotein substrate	-	0.7851	78.51%
CYP3A4 substrate	+	0.5171	51.71%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8902	89.02%
CYP3A4 inhibition	-	0.5848	58.48%
CYP2C9 inhibition	-	0.9105	91.05%
CYP2C19 inhibition	-	0.8058	80.58%
CYP2D6 inhibition	-	0.9441	94.41%
CYP1A2 inhibition	-	0.7845	78.45%
CYP2C8 inhibition	-	0.9345	93.45%
CYP inhibitory promiscuity	-	0.9529	95.29%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9228	92.28%
Carcinogenicity (trinary)	Non-required	0.6785	67.85%
Eye corrosion	-	0.9496	94.96%
Eye irritation	-	0.8626	86.26%
Skin irritation	-	0.5790	57.90%
Skin corrosion	-	0.9086	90.86%
Ames mutagenesis	-	0.7470	74.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4441	44.41%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.6802	68.02%
skin sensitisation	-	0.8251	82.51%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.5615	56.15%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.8010	80.10%
Acute Oral Toxicity (c)	III	0.6615	66.15%
Estrogen receptor binding	+	0.6643	66.43%
Androgen receptor binding	-	0.8274	82.74%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.4800	48.00%
Aromatase binding	-	0.7062	70.62%
PPAR gamma	-	0.5094	50.94%
Honey bee toxicity	-	0.9432	94.32%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.7357	73.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.33%	97.25%
CHEMBL2581	P07339	Cathepsin D	97.31%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.04%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.42%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.99%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.20%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.12%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.50%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.10%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.01%	92.62%
CHEMBL3012	Q13946	Phosphodiesterase 7A	84.67%	99.29%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.20%	93.04%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.86%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.70%	89.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.64%	93.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.18%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683941
• LOTUS: LTS0002197
• wikiData: Q105303893