Flaviphenalenone B

Details

• Internal ID: b2abbf45-0df4-4de5-97ca-b0a7f111f605
• Taxonomy: Benzenoids > Naphthalenes
• IUPAC Name: 2,4-dihydroxy-7,8-dimethoxy-10-methyl-11-(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.05,13]trideca-1,4,7,9(13),10-pentaene-6,12-dione
• InChI: InChI=1S/C20H20O7/c1-8(2)6-7-10-9(3)11-12-13(15(10)21)19(23)27-20(24)14(12)16(22)18(26-5)17(11)25-4/h6,23-24H,7H2,1-5H3
• InChI Key: WDMGUGYJTNNSJQ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₇
• Molecular Weight: 372.40 g/mol
• Exact Mass: 372.12090297 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.99
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9521	95.21%
Caco-2	+	0.6980	69.80%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5123	51.23%
OATP2B1 inhibitior	-	0.7121	71.21%
OATP1B1 inhibitior	+	0.8835	88.35%
OATP1B3 inhibitior	+	0.8247	82.47%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5229	52.29%
P-glycoprotein inhibitior	-	0.6534	65.34%
P-glycoprotein substrate	-	0.8705	87.05%
CYP3A4 substrate	+	0.5000	50.00%
CYP2C9 substrate	-	0.5929	59.29%
CYP2D6 substrate	-	0.8145	81.45%
CYP3A4 inhibition	-	0.8566	85.66%
CYP2C9 inhibition	+	0.6097	60.97%
CYP2C19 inhibition	+	0.6822	68.22%
CYP2D6 inhibition	-	0.5839	58.39%
CYP1A2 inhibition	+	0.5850	58.50%
CYP2C8 inhibition	-	0.7607	76.07%
CYP inhibitory promiscuity	+	0.7155	71.55%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5754	57.54%
Eye corrosion	-	0.9880	98.80%
Eye irritation	+	0.7587	75.87%
Skin irritation	-	0.7466	74.66%
Skin corrosion	-	0.9548	95.48%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6794	67.94%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	+	0.5276	52.76%
skin sensitisation	-	0.8192	81.92%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.4910	49.10%
Acute Oral Toxicity (c)	III	0.6768	67.68%
Estrogen receptor binding	+	0.8130	81.30%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.5546	55.46%
Glucocorticoid receptor binding	+	0.8221	82.21%
Aromatase binding	+	0.7033	70.33%
PPAR gamma	+	0.8075	80.75%
Honey bee toxicity	-	0.8239	82.39%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9925	99.25%

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	95.84%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	89.73%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.38%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.88%	94.45%
CHEMBL2581	P07339	Cathepsin D	86.84%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.60%	89.34%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.57%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.75%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.26%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.69%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.98%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.38%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 137270192
• LOTUS: LTS0154621
• wikiData: Q77504664