garveatin A

Details

• Internal ID: b0e6b19c-185d-4820-9018-5830143781b0
• Taxonomy: Benzenoids > Anthracenes
• IUPAC Name: 6-acetyl-4,5,10-trihydroxy-1,1,3,7-tetramethylanthracen-2-one
• InChI: InChI=1S/C20H20O5/c1-8-6-11-7-12-15(16(22)9(2)19(25)20(12,4)5)18(24)14(11)17(23)13(8)10(3)21/h6-7,22-24H,1-5H3
• InChI Key: WVQSFFSLBOWMAA-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₅
• Molecular Weight: 340.40 g/mol
• Exact Mass: 340.13107373 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 3.91
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• SCHEMBL3090239

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9938	99.38%
Caco-2	+	0.6583	65.83%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8138	81.38%
OATP2B1 inhibitior	-	0.7078	70.78%
OATP1B1 inhibitior	+	0.7841	78.41%
OATP1B3 inhibitior	+	0.8777	87.77%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8022	80.22%
P-glycoprotein inhibitior	-	0.8539	85.39%
P-glycoprotein substrate	-	0.8238	82.38%
CYP3A4 substrate	+	0.5720	57.20%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8618	86.18%
CYP3A4 inhibition	-	0.7230	72.30%
CYP2C9 inhibition	+	0.8658	86.58%
CYP2C19 inhibition	+	0.6452	64.52%
CYP2D6 inhibition	-	0.7962	79.62%
CYP1A2 inhibition	+	0.8450	84.50%
CYP2C8 inhibition	-	0.5979	59.79%
CYP inhibitory promiscuity	+	0.8081	80.81%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9265	92.65%
Carcinogenicity (trinary)	Non-required	0.5941	59.41%
Eye corrosion	-	0.9934	99.34%
Eye irritation	+	0.7931	79.31%
Skin irritation	-	0.6688	66.88%
Skin corrosion	-	0.9239	92.39%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5158	51.58%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	+	0.5802	58.02%
skin sensitisation	-	0.5369	53.69%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.5454	54.54%
Acute Oral Toxicity (c)	III	0.6945	69.45%
Estrogen receptor binding	+	0.6870	68.70%
Androgen receptor binding	-	0.5351	53.51%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6813	68.13%
Aromatase binding	-	0.6595	65.95%
PPAR gamma	+	0.5985	59.85%
Honey bee toxicity	-	0.9267	92.67%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	98.88%	91.11%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	90.08%	95.64%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.31%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	88.25%	94.73%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	88.07%	94.42%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.58%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.20%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.58%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	84.75%	83.82%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.35%	94.00%
CHEMBL2581	P07339	Cathepsin D	84.16%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.89%	99.23%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.83%	85.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.83%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15940065
• LOTUS: LTS0178863
• wikiData: Q105313679