Purpurascenin

Details

• Internal ID: a94d8b82-60af-4ce6-b9c2-661ee408e4fe
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 8-O-methylated flavonoids
• IUPAC Name: 3,5,6,7,8-pentamethoxy-2-(2,4,5-trimethoxyphenyl)chromen-4-one
• InChI: InChI=1S/C23H26O10/c1-25-12-10-14(27-3)13(26-2)9-11(12)17-20(29-5)16(24)15-18(28-4)21(30-6)23(32-8)22(31-7)19(15)33-17/h9-10H,1-8H3
• InChI Key: DWKFMLSGCLXYER-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₆O₁₀
• Molecular Weight: 462.40 g/mol
• Exact Mass: 462.15259702 g/mol
• Topological Polar Surface Area (TPSA): 100.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.53
• H-Bond Acceptor: 10
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

• 79105-52-5
• 3,5,6,7,8,2',4',5'-Octamethoxyflavone
• NSC369868
• DTXSID80321083
• DWKFMLSGCLXYER-UHFFFAOYSA-N
• LMPK12113386
• NSC-369868
• 3,5,6,7,8-Pentamethoxy-2-(2,4,5-trimethoxyphenyl)-4H-chromen-4-one
• 3,5,6,7,8-Pentamethoxy-2-(2,4,5-trimethoxyphenyl)-4H-chromen-4-one #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9901	99.01%
Caco-2	+	0.8016	80.16%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7006	70.06%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9185	91.85%
OATP1B3 inhibitior	+	0.9919	99.19%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.7722	77.22%
P-glycoprotein inhibitior	+	0.8770	87.70%
P-glycoprotein substrate	-	0.8229	82.29%
CYP3A4 substrate	-	0.5545	55.45%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7654	76.54%
CYP3A4 inhibition	+	0.6138	61.38%
CYP2C9 inhibition	-	0.7985	79.85%
CYP2C19 inhibition	+	0.7445	74.45%
CYP2D6 inhibition	-	0.9546	95.46%
CYP1A2 inhibition	+	0.9694	96.94%
CYP2C8 inhibition	-	0.6775	67.75%
CYP inhibitory promiscuity	+	0.8123	81.23%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5636	56.36%
Eye corrosion	-	0.9682	96.82%
Eye irritation	-	0.5966	59.66%
Skin irritation	-	0.7565	75.65%
Skin corrosion	-	0.9845	98.45%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3686	36.86%
Micronuclear	+	0.7759	77.59%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.9439	94.39%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.5191	51.91%
Acute Oral Toxicity (c)	II	0.6245	62.45%
Estrogen receptor binding	+	0.8447	84.47%
Androgen receptor binding	+	0.6146	61.46%
Thyroid receptor binding	+	0.6593	65.93%
Glucocorticoid receptor binding	+	0.7070	70.70%
Aromatase binding	+	0.6706	67.06%
PPAR gamma	+	0.7679	76.79%
Honey bee toxicity	-	0.8432	84.32%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9192	91.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.50%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.78%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.29%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.61%	91.11%
CHEMBL2535	P11166	Glucose transporter	87.84%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.25%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.81%	96.00%
CHEMBL2581	P07339	Cathepsin D	82.62%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.17%	99.17%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.10%	94.42%

Plants that contains it

• Pogostemon purpurascens

Cross-Links

• PubChem: 340131
• LOTUS: LTS0215899
• wikiData: Q82078810