Verrulactone A

Details

• Internal ID: a2e56878-886f-4a1c-a671-02709bd38559
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Biphenols
• IUPAC Name: 2,3,7-trihydroxy-9-methoxy-1-(2,3,7-trihydroxy-9-methoxy-6-oxobenzo[c]chromen-1-yl)benzo[c]chromen-6-one
• InChI: InChI=1S/C28H18O12/c1-37-9-3-11-19(13(29)5-9)27(35)39-17-7-15(31)25(33)23(21(11)17)24-22-12-4-10(38-2)6-14(30)20(12)28(36)40-18(22)8-16(32)26(24)34/h3-8,29-34H,1-2H3
• InChI Key: ZSHZQCWUSDSOFB-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₁₈O₁₂
• Molecular Weight: 546.40 g/mol
• Exact Mass: 546.07982601 g/mol
• Topological Polar Surface Area (TPSA): 192.00 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.12
• H-Bond Acceptor: 12
• H-Bond Donor: 6
• Rotatable Bonds: 3

Synonyms

• CHEMBL2011360
• DTXSID401336395
• 1369367-58-7

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8441	84.41%
Caco-2	-	0.7782	77.82%
Blood Brain Barrier	-	0.9500	95.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7992	79.92%
OATP2B1 inhibitior	+	0.5793	57.93%
OATP1B1 inhibitior	+	0.9112	91.12%
OATP1B3 inhibitior	+	0.9637	96.37%
MATE1 inhibitior	-	0.6000	60.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.7189	71.89%
P-glycoprotein inhibitior	+	0.5937	59.37%
P-glycoprotein substrate	-	0.8937	89.37%
CYP3A4 substrate	-	0.5197	51.97%
CYP2C9 substrate	-	0.5779	57.79%
CYP2D6 substrate	-	0.8657	86.57%
CYP3A4 inhibition	-	0.8871	88.71%
CYP2C9 inhibition	-	0.7617	76.17%
CYP2C19 inhibition	-	0.8000	80.00%
CYP2D6 inhibition	-	0.9363	93.63%
CYP1A2 inhibition	-	0.7545	75.45%
CYP2C8 inhibition	-	0.6317	63.17%
CYP inhibitory promiscuity	-	0.8167	81.67%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6040	60.40%
Eye corrosion	-	0.9865	98.65%
Eye irritation	-	0.7125	71.25%
Skin irritation	-	0.7325	73.25%
Skin corrosion	-	0.9453	94.53%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4637	46.37%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	-	0.5287	52.87%
skin sensitisation	-	0.9382	93.82%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.7344	73.44%
Acute Oral Toxicity (c)	III	0.4789	47.89%
Estrogen receptor binding	+	0.8962	89.62%
Androgen receptor binding	+	0.8394	83.94%
Thyroid receptor binding	-	0.4889	48.89%
Glucocorticoid receptor binding	+	0.7727	77.27%
Aromatase binding	+	0.5524	55.24%
PPAR gamma	+	0.6611	66.11%
Honey bee toxicity	-	0.9127	91.27%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9515	95.15%

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	99.24%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.89%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.80%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.81%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.44%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.74%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.11%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	87.72%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.97%	99.17%
CHEMBL2581	P07339	Cathepsin D	86.70%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.99%	99.23%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	85.15%	94.42%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.17%	93.65%
CHEMBL3194	P02766	Transthyretin	83.26%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.39%	86.33%
CHEMBL4208	P20618	Proteasome component C5	80.00%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 57404538
• LOTUS: LTS0002210
• wikiData: Q77483284