5-hydroxy-8-(2-methoxypropan-2-yl)-6-[(2R)-2-methylbutanoyl]-4-phenylfuro[2,3-h]chromen-2-one

Details

• Internal ID: e4e70815-0be6-4975-8d14-67b10fcc1d93
• Taxonomy: Phenylpropanoids and polyketides > Neoflavonoids > Neoflavones
• IUPAC Name: 5-hydroxy-8-(2-methoxypropan-2-yl)-6-[(2R)-2-methylbutanoyl]-4-phenylfuro[2,3-h]chromen-2-one
• InChI: InChI=1S/C26H26O6/c1-6-14(2)22(28)21-23(29)20-16(15-10-8-7-9-11-15)13-19(27)32-24(20)17-12-18(31-25(17)21)26(3,4)30-5/h7-14,29H,6H2,1-5H3/t14-/m1/s1
• InChI Key: PSBCHGQXBPONOM-CQSZACIVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₆O₆
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.17293854 g/mol
• Topological Polar Surface Area (TPSA): 86.00 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 6.02
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9769	97.69%
Caco-2	+	0.5318	53.18%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7609	76.09%
OATP2B1 inhibitior	-	0.7224	72.24%
OATP1B1 inhibitior	+	0.7862	78.62%
OATP1B3 inhibitior	+	0.8381	83.81%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9564	95.64%
P-glycoprotein inhibitior	+	0.8188	81.88%
P-glycoprotein substrate	-	0.5125	51.25%
CYP3A4 substrate	+	0.5825	58.25%
CYP2C9 substrate	+	0.8742	87.42%
CYP2D6 substrate	-	0.8615	86.15%
CYP3A4 inhibition	-	0.5096	50.96%
CYP2C9 inhibition	+	0.6850	68.50%
CYP2C19 inhibition	-	0.5968	59.68%
CYP2D6 inhibition	-	0.9027	90.27%
CYP1A2 inhibition	-	0.8272	82.72%
CYP2C8 inhibition	+	0.7450	74.50%
CYP inhibitory promiscuity	-	0.5935	59.35%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Danger	0.3754	37.54%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.8876	88.76%
Skin irritation	-	0.8315	83.15%
Skin corrosion	-	0.9478	94.78%
Ames mutagenesis	-	0.5164	51.64%
Human Ether-a-go-go-Related Gene inhibition	+	0.6781	67.81%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	-	0.5018	50.18%
skin sensitisation	-	0.8640	86.40%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.8502	85.02%
Acute Oral Toxicity (c)	III	0.5411	54.11%
Estrogen receptor binding	+	0.8682	86.82%
Androgen receptor binding	+	0.8557	85.57%
Thyroid receptor binding	+	0.6232	62.32%
Glucocorticoid receptor binding	+	0.8701	87.01%
Aromatase binding	+	0.6302	63.02%
PPAR gamma	+	0.7865	78.65%
Honey bee toxicity	-	0.7923	79.23%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9888	98.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.39%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.92%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.88%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.94%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.74%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.82%	95.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.72%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.66%	94.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.33%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.81%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.50%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.24%	99.15%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.88%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	83.17%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.94%	96.09%
CHEMBL1907	P15144	Aminopeptidase N	80.16%	93.31%

Plants that contains it

• Mammea punctata

Cross-Links

• PubChem: 163067521
• LOTUS: LTS0211082
• wikiData: Q105214069