Maximaflavanone A

Details

• Internal ID: 2852fe33-f462-4dda-8a96-d896d0fd023c
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > 6-prenylated flavans > 6-prenylated flavanones
• IUPAC Name: 8,8-dimethyl-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one
• InChI: InChI=1S/C25H26O3/c1-16(2)10-11-18-14-20-21(26)15-22(17-8-6-5-7-9-17)27-24(20)19-12-13-25(3,4)28-23(18)19/h5-10,12-14,22H,11,15H2,1-4H3
• InChI Key: LGHPWLOMYSXCFG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₆O₃
• Molecular Weight: 374.50 g/mol
• Exact Mass: 374.18819469 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 6.09
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• CHEBI:186178
• LMPK12140017
• 8,8-dimethyl-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.6314	63.14%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8172	81.72%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8792	87.92%
OATP1B3 inhibitior	+	0.9655	96.55%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9856	98.56%
P-glycoprotein inhibitior	+	0.9114	91.14%
P-glycoprotein substrate	-	0.6322	63.22%
CYP3A4 substrate	+	0.5880	58.80%
CYP2C9 substrate	-	0.8027	80.27%
CYP2D6 substrate	-	0.7486	74.86%
CYP3A4 inhibition	-	0.6906	69.06%
CYP2C9 inhibition	+	0.6974	69.74%
CYP2C19 inhibition	+	0.8665	86.65%
CYP2D6 inhibition	-	0.8529	85.29%
CYP1A2 inhibition	-	0.5828	58.28%
CYP2C8 inhibition	-	0.6175	61.75%
CYP inhibitory promiscuity	+	0.8727	87.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9413	94.13%
Carcinogenicity (trinary)	Non-required	0.6148	61.48%
Eye corrosion	-	0.9868	98.68%
Eye irritation	-	0.8146	81.46%
Skin irritation	-	0.7285	72.85%
Skin corrosion	-	0.9514	95.14%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9465	94.65%
Micronuclear	-	0.6541	65.41%
Hepatotoxicity	+	0.5350	53.50%
skin sensitisation	-	0.5874	58.74%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.5538	55.38%
Acute Oral Toxicity (c)	III	0.7192	71.92%
Estrogen receptor binding	+	0.8933	89.33%
Androgen receptor binding	+	0.6528	65.28%
Thyroid receptor binding	+	0.6892	68.92%
Glucocorticoid receptor binding	+	0.8382	83.82%
Aromatase binding	+	0.5279	52.79%
PPAR gamma	+	0.8253	82.53%
Honey bee toxicity	-	0.8204	82.04%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9798	97.98%

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%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.24%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	97.17%	90.17%
CHEMBL2581	P07339	Cathepsin D	96.45%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.04%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.67%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.00%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.64%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.72%	97.09%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.00%	95.71%
CHEMBL3401	O75469	Pregnane X receptor	83.99%	94.73%
CHEMBL5028	O14672	ADAM10	83.66%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.23%	99.23%

Plants that contains it

• Tephrosia maxima

Cross-Links

• PubChem: 11100822
• LOTUS: LTS0157866
• wikiData: Q105151356