Flaviphenalenone C

Details

• Internal ID: b34e5985-7e55-42f2-b88e-c245adf45166
• Taxonomy: Benzenoids > Naphthalenes > Naphthols and derivatives
• IUPAC Name: 6,12-dihydroxy-10,11-dimethoxy-8-methyl-7-(3-methylbut-2-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,4-dione
• InChI: InChI=1S/C20H20O7/c1-8(2)6-7-10-9(3)11-12-13(14(10)21)15(22)20(24)27-17(12)16(23)19(26-5)18(11)25-4/h6,21,23H,7H2,1-5H3
• InChI Key: OWDXYRKDUWGQAM-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: 4.60
• Atomic LogP (AlogP): 3.19
• 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	+	0.9782	97.82%
Caco-2	+	0.6279	62.79%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6150	61.50%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8167	81.67%
OATP1B3 inhibitior	+	0.8086	80.86%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.7238	72.38%
P-glycoprotein substrate	-	0.8856	88.56%
CYP3A4 substrate	+	0.5504	55.04%
CYP2C9 substrate	+	0.6236	62.36%
CYP2D6 substrate	-	0.8333	83.33%
CYP3A4 inhibition	-	0.9297	92.97%
CYP2C9 inhibition	+	0.6821	68.21%
CYP2C19 inhibition	+	0.7349	73.49%
CYP2D6 inhibition	-	0.6392	63.92%
CYP1A2 inhibition	+	0.6587	65.87%
CYP2C8 inhibition	-	0.5573	55.73%
CYP inhibitory promiscuity	+	0.5683	56.83%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6313	63.13%
Eye corrosion	-	0.9882	98.82%
Eye irritation	+	0.7929	79.29%
Skin irritation	-	0.7698	76.98%
Skin corrosion	-	0.9592	95.92%
Ames mutagenesis	+	0.5136	51.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.6529	65.29%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	-	0.5349	53.49%
skin sensitisation	-	0.8227	82.27%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.5890	58.90%
Acute Oral Toxicity (c)	III	0.6581	65.81%
Estrogen receptor binding	+	0.8524	85.24%
Androgen receptor binding	-	0.6053	60.53%
Thyroid receptor binding	-	0.5470	54.70%
Glucocorticoid receptor binding	+	0.8044	80.44%
Aromatase binding	+	0.5223	52.23%
PPAR gamma	+	0.6560	65.60%
Honey bee toxicity	-	0.8002	80.02%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9946	99.46%

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	97.61%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.92%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	93.83%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.63%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.31%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.83%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.84%	94.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.78%	97.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.48%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.56%	86.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.63%	89.34%
CHEMBL1951	P21397	Monoamine oxidase A	80.95%	91.49%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.89%	96.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.06%	95.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132512668
• LOTUS: LTS0088329
• wikiData: Q77278374