Lupinalbin D

Details

• Internal ID: 44d0cb74-fcde-451d-b051-efaccee41f4e
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones
• IUPAC Name: 1,3,8-trihydroxy-7-(3-methylbut-2-enyl)-[1]benzofuro[2,3-b]chromen-11-one
• InChI: InChI=1S/C20H16O6/c1-9(2)3-4-11-13(22)6-5-12-16-18(24)17-14(23)7-10(21)8-15(17)25-20(16)26-19(11)12/h3,5-8,21-23H,4H2,1-2H3
• InChI Key: LYRCFNWWKHICBC-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₆O₆
• Molecular Weight: 352.30 g/mol
• Exact Mass: 352.09468823 g/mol
• Topological Polar Surface Area (TPSA): 100.00 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 4.32
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• LMPK12160004

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9871	98.71%
Caco-2	+	0.6454	64.54%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7677	76.77%
OATP2B1 inhibitior	-	0.5535	55.35%
OATP1B1 inhibitior	+	0.8716	87.16%
OATP1B3 inhibitior	+	0.9110	91.10%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.6912	69.12%
P-glycoprotein inhibitior	-	0.6364	63.64%
P-glycoprotein substrate	-	0.6280	62.80%
CYP3A4 substrate	+	0.5441	54.41%
CYP2C9 substrate	-	0.5755	57.55%
CYP2D6 substrate	-	0.8328	83.28%
CYP3A4 inhibition	+	0.5493	54.93%
CYP2C9 inhibition	+	0.8880	88.80%
CYP2C19 inhibition	+	0.7916	79.16%
CYP2D6 inhibition	-	0.7241	72.41%
CYP1A2 inhibition	+	0.6921	69.21%
CYP2C8 inhibition	+	0.6177	61.77%
CYP inhibitory promiscuity	+	0.8862	88.62%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5032	50.32%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.5349	53.49%
Skin irritation	-	0.6794	67.94%
Skin corrosion	-	0.9210	92.10%
Ames mutagenesis	+	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6489	64.89%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.6674	66.74%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.6661	66.61%
Acute Oral Toxicity (c)	III	0.4343	43.43%
Estrogen receptor binding	+	0.9366	93.66%
Androgen receptor binding	+	0.8610	86.10%
Thyroid receptor binding	+	0.5178	51.78%
Glucocorticoid receptor binding	+	0.8959	89.59%
Aromatase binding	+	0.7466	74.66%
PPAR gamma	+	0.9244	92.44%
Honey bee toxicity	-	0.8656	86.56%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9960	99.60%

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	99.25%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.51%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.99%	94.45%
CHEMBL1929	P47989	Xanthine dehydrogenase	94.60%	96.12%
CHEMBL2581	P07339	Cathepsin D	94.32%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.13%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.99%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.86%	95.56%
CHEMBL3038469	P24941	CDK2/Cyclin A	90.65%	91.38%
CHEMBL3194	P02766	Transthyretin	87.02%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.07%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.82%	99.17%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	84.15%	98.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.01%	99.23%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.58%	96.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.06%	99.15%

Plants that contains it

• Lupinus albus

Cross-Links

• PubChem: 44260099
• LOTUS: LTS0002730
• wikiData: Q105159508