Rickiol A2

Details

• Internal ID: 769ed98a-07c9-498b-a0e7-c9678ed5567d
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (3E,5S,7S,20R,22R)-5,7,20-trihydroxy-22-[(2R)-2-hydroxypropyl]-1-oxacyclodocos-3-en-2-one
• SMILES (Canonical): CC(CC1CC(CCCCCCCCCCCCC(CC(C=CC(=O)O1)O)O)O)O
• SMILES (Isomeric): C[C@H](C[C@@H]1C[C@@H](CCCCCCCCCCCC[C@@H](C[C@@H](/C=C/C(=O)O1)O)O)O)O
• InChI: InChI=1S/C24H44O6/c1-19(25)16-23-18-21(27)13-11-9-7-5-3-2-4-6-8-10-12-20(26)17-22(28)14-15-24(29)30-23/h14-15,19-23,25-28H,2-13,16-18H2,1H3/b15-14+/t19-,20+,21-,22-,23-/m1/s1
• InChI Key: CJPMQHIEMPGDOF-GWKOXTCVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₄₄O₆
• Molecular Weight: 428.60 g/mol
• Exact Mass: 428.31378912 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 3.78
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7759	77.59%
Caco-2	-	0.7106	71.06%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7034	70.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9133	91.33%
OATP1B3 inhibitior	+	0.9422	94.22%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6155	61.55%
P-glycoprotein inhibitior	-	0.7413	74.13%
P-glycoprotein substrate	-	0.7873	78.73%
CYP3A4 substrate	+	0.5257	52.57%
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	-	0.9328	93.28%
CYP inhibitory promiscuity	-	0.9529	95.29%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9228	92.28%
Carcinogenicity (trinary)	Non-required	0.6785	67.85%
Eye corrosion	-	0.9496	94.96%
Eye irritation	-	0.8861	88.61%
Skin irritation	-	0.5790	57.90%
Skin corrosion	-	0.9086	90.86%
Ames mutagenesis	-	0.7570	75.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7327	73.27%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5927	59.27%
skin sensitisation	-	0.8251	82.51%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.5615	56.15%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.6244	62.44%
Acute Oral Toxicity (c)	III	0.6615	66.15%
Estrogen receptor binding	+	0.6084	60.84%
Androgen receptor binding	-	0.7442	74.42%
Thyroid receptor binding	+	0.5145	51.45%
Glucocorticoid receptor binding	+	0.6471	64.71%
Aromatase binding	-	0.6496	64.96%
PPAR gamma	-	0.5174	51.74%
Honey bee toxicity	-	0.9484	94.84%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
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	96.94%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.30%	85.14%
CHEMBL2581	P07339	Cathepsin D	95.18%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.74%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.63%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.73%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.94%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.21%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.95%	92.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.37%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.31%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.57%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.55%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683943
• LOTUS: LTS0241936
• wikiData: Q104961497