Lpgfebxrfjlodr-uhfffaoysa-

Details

• Internal ID: da685602-6dc7-4200-a8ef-06341b41f3fd
• Taxonomy: Phenylpropanoids and polyketides > Neoflavonoids > Neoflavones
• IUPAC Name: 5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-4-phenylfuro[2,3-h]chromen-2-one
• InChI: InChI=1S/C25H24O6/c1-5-13(2)21(27)20-22(28)19-15(14-9-7-6-8-10-14)12-18(26)31-23(19)16-11-17(25(3,4)29)30-24(16)20/h6-13,28-29H,5H2,1-4H3
• InChI Key: LPGFEBXRFJLODR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₄O₆
• Molecular Weight: 420.50 g/mol
• Exact Mass: 420.15728848 g/mol
• Topological Polar Surface Area (TPSA): 97.00 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 5.37
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• InChI=1/C25H24O6/c1-5-13(2)21(27)20-22(28)19-15(14-9-7-6-8-10-14)12-18(26)31-23(19)16-11-17(25(3,4)29)30-24(16)20/h6-13,28-29H,5H2,1-4H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9671	96.71%
Caco-2	-	0.5573	55.73%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8068	80.68%
OATP2B1 inhibitior	-	0.5736	57.36%
OATP1B1 inhibitior	+	0.7762	77.62%
OATP1B3 inhibitior	+	0.8024	80.24%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9495	94.95%
P-glycoprotein inhibitior	-	0.4356	43.56%
P-glycoprotein substrate	-	0.5132	51.32%
CYP3A4 substrate	+	0.5555	55.55%
CYP2C9 substrate	+	0.8580	85.80%
CYP2D6 substrate	-	0.8667	86.67%
CYP3A4 inhibition	-	0.8105	81.05%
CYP2C9 inhibition	+	0.7974	79.74%
CYP2C19 inhibition	-	0.5949	59.49%
CYP2D6 inhibition	-	0.9302	93.02%
CYP1A2 inhibition	-	0.7357	73.57%
CYP2C8 inhibition	+	0.6678	66.78%
CYP inhibitory promiscuity	-	0.6367	63.67%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4535	45.35%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.8749	87.49%
Skin irritation	-	0.7801	78.01%
Skin corrosion	-	0.9298	92.98%
Ames mutagenesis	+	0.5036	50.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.4739	47.39%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8441	84.41%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.8006	80.06%
Acute Oral Toxicity (c)	III	0.6180	61.80%
Estrogen receptor binding	+	0.7599	75.99%
Androgen receptor binding	+	0.8600	86.00%
Thyroid receptor binding	+	0.6170	61.70%
Glucocorticoid receptor binding	+	0.8254	82.54%
Aromatase binding	+	0.6476	64.76%
PPAR gamma	+	0.8389	83.89%
Honey bee toxicity	-	0.8891	88.91%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9936	99.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.53%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.82%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.01%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.89%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.17%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	88.98%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.41%	99.23%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.43%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.23%	85.14%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.46%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.38%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.72%	95.50%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.01%	100.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.45%	94.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.21%	93.56%

Plants that contains it

• Mammea punctata

Cross-Links

• PubChem: 10454802
• LOTUS: LTS0218245
• wikiData: Q105155161