Aruncin B

Details

• Internal ID: 6c0e6af4-624e-477d-9d36-94d3f3afd961
• Taxonomy: Organic acids and derivatives > Hydroxy acids and derivatives > Beta hydroxy acids and derivatives
• IUPAC Name: (6Z)-6-(2-ethoxy-2-methylpropylidene)-3-hydroxy-2,3-dihydropyran-4-carboxylic acid
• InChI: InChI=1S/C12H18O5/c1-4-17-12(2,3)6-8-5-9(11(14)15)10(13)7-16-8/h5-6,10,13H,4,7H2,1-3H3,(H,14,15)/b8-6-
• InChI Key: PWEDVXZMKARZSX-VURMDHGXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₅
• Molecular Weight: 242.27 g/mol
• Exact Mass: 242.11542367 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.09
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• CHEMBL2203686

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7988	79.88%
Caco-2	-	0.5248	52.48%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7839	78.39%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.9171	91.71%
OATP1B3 inhibitior	+	0.9459	94.59%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8426	84.26%
P-glycoprotein inhibitior	-	0.9496	94.96%
P-glycoprotein substrate	-	0.8578	85.78%
CYP3A4 substrate	-	0.5507	55.07%
CYP2C9 substrate	-	0.7981	79.81%
CYP2D6 substrate	-	0.8905	89.05%
CYP3A4 inhibition	-	0.9611	96.11%
CYP2C9 inhibition	-	0.8581	85.81%
CYP2C19 inhibition	-	0.7313	73.13%
CYP2D6 inhibition	-	0.9017	90.17%
CYP1A2 inhibition	-	0.8552	85.52%
CYP2C8 inhibition	-	0.8664	86.64%
CYP inhibitory promiscuity	-	0.8111	81.11%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6588	65.88%
Eye corrosion	-	0.9834	98.34%
Eye irritation	+	0.6518	65.18%
Skin irritation	-	0.7043	70.43%
Skin corrosion	-	0.9404	94.04%
Ames mutagenesis	+	0.5163	51.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.6663	66.63%
Micronuclear	-	0.7767	77.67%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.6894	68.94%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.5687	56.87%
Acute Oral Toxicity (c)	III	0.6565	65.65%
Estrogen receptor binding	+	0.6530	65.30%
Androgen receptor binding	-	0.7474	74.74%
Thyroid receptor binding	-	0.5322	53.22%
Glucocorticoid receptor binding	+	0.5377	53.77%
Aromatase binding	-	0.6260	62.60%
PPAR gamma	+	0.5465	54.65%
Honey bee toxicity	-	0.8809	88.09%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.6967	69.67%

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	95.95%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.46%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.90%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.68%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.22%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.22%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.77%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.67%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	81.50%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.03%	94.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.80%	94.33%

Plants that contains it

• Aruncus dioicus

Cross-Links

• PubChem: 53248678
• LOTUS: LTS0155457
• wikiData: Q105215788