Lupinisolone B

Details

• Internal ID: f0e72ee0-4728-43f7-8ae7-d62d095da6ce
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanones > 6-prenylated isoflavanones
• IUPAC Name: 3-(3,5-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one
• InChI: InChI=1S/C25H26O7/c1-12(2)5-6-14-17(26)10-19-21(23(14)29)24(30)16(11-31-19)13-7-8-18-15(22(13)28)9-20(27)25(3,4)32-18/h5,7-8,10-11,20,26-29H,6,9H2,1-4H3
• InChI Key: KOEOXESSOFRMKA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₆O₇
• Molecular Weight: 438.50 g/mol
• Exact Mass: 438.16785316 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 4.16
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 3

Synonyms

• LMPK12050323

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9903	99.03%
Caco-2	-	0.6234	62.34%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5908	59.08%
OATP2B1 inhibitior	-	0.5623	56.23%
OATP1B1 inhibitior	+	0.8973	89.73%
OATP1B3 inhibitior	+	0.9315	93.15%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8657	86.57%
P-glycoprotein inhibitior	-	0.4465	44.65%
P-glycoprotein substrate	-	0.5874	58.74%
CYP3A4 substrate	+	0.6516	65.16%
CYP2C9 substrate	-	0.5948	59.48%
CYP2D6 substrate	-	0.7986	79.86%
CYP3A4 inhibition	-	0.7718	77.18%
CYP2C9 inhibition	+	0.6291	62.91%
CYP2C19 inhibition	+	0.6409	64.09%
CYP2D6 inhibition	-	0.8628	86.28%
CYP1A2 inhibition	-	0.7978	79.78%
CYP2C8 inhibition	+	0.5969	59.69%
CYP inhibitory promiscuity	+	0.5700	57.00%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6272	62.72%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.8350	83.50%
Skin irritation	-	0.7271	72.71%
Skin corrosion	-	0.9211	92.11%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5432	54.32%
Micronuclear	-	0.5341	53.41%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.7206	72.06%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.6280	62.80%
Acute Oral Toxicity (c)	III	0.5513	55.13%
Estrogen receptor binding	+	0.9468	94.68%
Androgen receptor binding	+	0.7831	78.31%
Thyroid receptor binding	+	0.6855	68.55%
Glucocorticoid receptor binding	+	0.8522	85.22%
Aromatase binding	+	0.7294	72.94%
PPAR gamma	+	0.8743	87.43%
Honey bee toxicity	-	0.7726	77.26%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9717	97.17%

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	99.88%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.11%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.64%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.86%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.30%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.92%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.05%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	89.93%	91.49%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.72%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	84.96%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.64%	100.00%
CHEMBL3038469	P24941	CDK2/Cyclin A	84.62%	91.38%
CHEMBL4208	P20618	Proteasome component C5	83.41%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.61%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.25%	90.71%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.49%	89.34%

Plants that contains it

• Lupinus albus

Cross-Links

• PubChem: 14237666
• LOTUS: LTS0023034
• wikiData: Q105143773