Penimethavone A

Details

• Internal ID: 2251ee5f-5229-4445-aad7-4cca30ff1212
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones
• IUPAC Name: 2-(2,4-dihydroxy-6-methylphenyl)-5,7-dihydroxychromen-4-one
• InChI: InChI=1S/C16H12O6/c1-7-2-8(17)3-10(19)15(7)14-6-12(21)16-11(20)4-9(18)5-13(16)22-14/h2-6,17-20H,1H3
• InChI Key: LXNQOMDRURYRCV-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂O₆
• Molecular Weight: 300.26 g/mol
• Exact Mass: 300.06338810 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.59
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

• 2-(2,4-dihydroxy-6-methylphenyl)-5,7-dihydroxychromen-4-one
• RefChem:171144
• 2-(2,4-dihydroxy-6-methylphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
• CHEMBL4472045
• SCHEMBL30192564
• CHEBI:202164

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9740	97.40%
Caco-2	+	0.8412	84.12%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7919	79.19%
OATP2B1 inhibitior	-	0.6513	65.13%
OATP1B1 inhibitior	+	0.9258	92.58%
OATP1B3 inhibitior	+	0.8066	80.66%
MATE1 inhibitior	-	0.5000	50.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8638	86.38%
P-glycoprotein inhibitior	-	0.8697	86.97%
P-glycoprotein substrate	-	0.9005	90.05%
CYP3A4 substrate	-	0.5245	52.45%
CYP2C9 substrate	-	0.6233	62.33%
CYP2D6 substrate	-	0.8598	85.98%
CYP3A4 inhibition	+	0.7827	78.27%
CYP2C9 inhibition	+	0.8582	85.82%
CYP2C19 inhibition	+	0.8511	85.11%
CYP2D6 inhibition	-	0.9124	91.24%
CYP1A2 inhibition	+	0.9624	96.24%
CYP2C8 inhibition	-	0.5663	56.63%
CYP inhibitory promiscuity	+	0.8175	81.75%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6789	67.89%
Eye corrosion	-	0.9898	98.98%
Eye irritation	+	0.9162	91.62%
Skin irritation	+	0.5273	52.73%
Skin corrosion	-	0.9243	92.43%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7555	75.55%
Micronuclear	+	0.9300	93.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.8875	88.75%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.5524	55.24%
Acute Oral Toxicity (c)	III	0.5980	59.80%
Estrogen receptor binding	+	0.8642	86.42%
Androgen receptor binding	+	0.6543	65.43%
Thyroid receptor binding	+	0.5189	51.89%
Glucocorticoid receptor binding	+	0.9277	92.77%
Aromatase binding	+	0.6659	66.59%
PPAR gamma	+	0.8158	81.58%
Honey bee toxicity	-	0.8941	89.41%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9247	92.47%

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	97.97%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.38%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	92.50%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.95%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.01%	98.95%
CHEMBL3194	P02766	Transthyretin	90.67%	90.71%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	90.49%	93.65%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.41%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.49%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.22%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.64%	90.71%
CHEMBL4208	P20618	Proteasome component C5	83.10%	90.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.39%	96.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.80%	86.33%
CHEMBL1929	P47989	Xanthine dehydrogenase	81.31%	96.12%
CHEMBL4530	P00488	Coagulation factor XIII	81.20%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584465
• LOTUS: LTS0250217
• wikiData: Q77369574