Derrisisoflavone A

Details

• Internal ID: b6ce8cca-4553-429f-affa-d715987f823e
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanones > 6-prenylated isoflavanones
• IUPAC Name: 7-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one
• InChI: InChI=1S/C26H28O5/c1-15(2)6-12-19-23(28)20(13-7-16(3)4)26-22(25(19)30-5)24(29)21(14-31-26)17-8-10-18(27)11-9-17/h6-11,14,27-28H,12-13H2,1-5H3
• InChI Key: KZXGNZRFSPVMEW-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₈O₅
• Molecular Weight: 420.50 g/mol
• Exact Mass: 420.19367399 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 5.90
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9941	99.41%
Caco-2	+	0.6234	62.34%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8277	82.77%
OATP2B1 inhibitior	-	0.5701	57.01%
OATP1B1 inhibitior	+	0.8234	82.34%
OATP1B3 inhibitior	+	0.8600	86.00%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8834	88.34%
P-glycoprotein inhibitior	+	0.8303	83.03%
P-glycoprotein substrate	-	0.8281	82.81%
CYP3A4 substrate	+	0.5786	57.86%
CYP2C9 substrate	-	0.8217	82.17%
CYP2D6 substrate	-	0.7552	75.52%
CYP3A4 inhibition	-	0.8518	85.18%
CYP2C9 inhibition	+	0.8783	87.83%
CYP2C19 inhibition	+	0.9211	92.11%
CYP2D6 inhibition	-	0.6631	66.31%
CYP1A2 inhibition	+	0.7942	79.42%
CYP2C8 inhibition	+	0.6944	69.44%
CYP inhibitory promiscuity	+	0.9016	90.16%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9513	95.13%
Carcinogenicity (trinary)	Non-required	0.7184	71.84%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.4817	48.17%
Skin irritation	-	0.8013	80.13%
Skin corrosion	-	0.9634	96.34%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6819	68.19%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.8265	82.65%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.6246	62.46%
Acute Oral Toxicity (c)	III	0.6287	62.87%
Estrogen receptor binding	+	0.8869	88.69%
Androgen receptor binding	+	0.8412	84.12%
Thyroid receptor binding	+	0.7038	70.38%
Glucocorticoid receptor binding	+	0.7446	74.46%
Aromatase binding	+	0.6326	63.26%
PPAR gamma	+	0.8572	85.72%
Honey bee toxicity	-	0.8254	82.54%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
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	97.98%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.26%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.64%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.05%	86.33%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	90.30%	91.71%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.91%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.56%	99.17%
CHEMBL3922	P50579	Methionine aminopeptidase 2	86.24%	97.28%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.64%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	84.95%	94.75%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	84.92%	95.64%
CHEMBL3401	O75469	Pregnane X receptor	84.07%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.75%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.51%	94.45%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.99%	93.10%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	80.79%	98.11%

Plants that contains it

• Deguelia scandens

Cross-Links

• PubChem: 10070758
• LOTUS: LTS0209998
• wikiData: Q105148494