Menegazziaic acid

Details

• Internal ID: f44d1386-16ac-4a40-a19e-6d33bc58277e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
• IUPAC Name: 4,13,17-trihydroxy-5-methoxy-7,12-dimethyl-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-9,15-dione
• SMILES (Canonical): CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3C)O)C(=O)OC4O)O)OC
• SMILES (Isomeric): CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3C)O)C(=O)OC4O)O)OC
• InChI: InChI=1S/C18H14O9/c1-5-4-7(24-3)12(20)14-8(5)16(21)26-13-6(2)11(19)9-10(15(13)25-14)18(23)27-17(9)22/h4,18-20,23H,1-3H3
• InChI Key: CAIDWUCHPKFSPM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₄O₉
• Molecular Weight: 374.30 g/mol
• Exact Mass: 374.06378202 g/mol
• Topological Polar Surface Area (TPSA): 132.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.21
• H-Bond Acceptor: 9
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9633	96.33%
Caco-2	+	0.5738	57.38%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7209	72.09%
OATP2B1 inhibitior	-	0.7144	71.44%
OATP1B1 inhibitior	+	0.7199	71.99%
OATP1B3 inhibitior	-	0.5316	53.16%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7883	78.83%
P-glycoprotein inhibitior	-	0.7062	70.62%
P-glycoprotein substrate	-	0.8168	81.68%
CYP3A4 substrate	+	0.5501	55.01%
CYP2C9 substrate	-	0.5796	57.96%
CYP2D6 substrate	-	0.8534	85.34%
CYP3A4 inhibition	-	0.7345	73.45%
CYP2C9 inhibition	-	0.7529	75.29%
CYP2C19 inhibition	-	0.6610	66.10%
CYP2D6 inhibition	-	0.8587	85.87%
CYP1A2 inhibition	-	0.6968	69.68%
CYP2C8 inhibition	+	0.5904	59.04%
CYP inhibitory promiscuity	-	0.6351	63.51%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9543	95.43%
Carcinogenicity (trinary)	Danger	0.4586	45.86%
Eye corrosion	-	0.9867	98.67%
Eye irritation	-	0.5487	54.87%
Skin irritation	-	0.7827	78.27%
Skin corrosion	-	0.9657	96.57%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7370	73.70%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.8633	86.33%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.7956	79.56%
Acute Oral Toxicity (c)	II	0.6115	61.15%
Estrogen receptor binding	+	0.7486	74.86%
Androgen receptor binding	+	0.5259	52.59%
Thyroid receptor binding	-	0.6201	62.01%
Glucocorticoid receptor binding	+	0.6864	68.64%
Aromatase binding	+	0.5349	53.49%
PPAR gamma	+	0.6152	61.52%
Honey bee toxicity	-	0.8350	83.50%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9774	97.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.33%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.09%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.02%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.77%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.83%	86.33%
CHEMBL2581	P07339	Cathepsin D	88.01%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.14%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	85.03%	94.73%
CHEMBL2535	P11166	Glucose transporter	81.80%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.19%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.83%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.46%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71438918
• LOTUS: LTS0032136
• wikiData: Q77558847