Iriflophenone 2-O-rhamnoside

Details

• Internal ID: 4d3b3c44-08b5-45b5-aeba-87f8cf303307
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [2,4-dihydroxy-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]-(4-hydroxyphenyl)methanone
• InChI: InChI=1S/C19H20O9/c1-8-15(23)17(25)18(26)19(27-8)28-13-7-11(21)6-12(22)14(13)16(24)9-2-4-10(20)5-3-9/h2-8,15,17-23,25-26H,1H3
• InChI Key: BDUFDLBIUJUAJE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₉
• Molecular Weight: 392.40 g/mol
• Exact Mass: 392.11073221 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 0.24
• H-Bond Acceptor: 9
• H-Bond Donor: 6
• Rotatable Bonds: 4

Synonyms

• 943989-68-2
• A859441
• B0005-157103

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6958	69.58%
Caco-2	-	0.7947	79.47%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7240	72.40%
OATP2B1 inhibitior	+	0.5730	57.30%
OATP1B1 inhibitior	+	0.9156	91.56%
OATP1B3 inhibitior	+	0.9118	91.18%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6788	67.88%
P-glycoprotein inhibitior	-	0.7852	78.52%
P-glycoprotein substrate	-	0.7537	75.37%
CYP3A4 substrate	+	0.5265	52.65%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8580	85.80%
CYP3A4 inhibition	-	0.7658	76.58%
CYP2C9 inhibition	-	0.9352	93.52%
CYP2C19 inhibition	-	0.9393	93.93%
CYP2D6 inhibition	-	0.9632	96.32%
CYP1A2 inhibition	-	0.6373	63.73%
CYP2C8 inhibition	+	0.7138	71.38%
CYP inhibitory promiscuity	-	0.5609	56.09%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9311	93.11%
Carcinogenicity (trinary)	Non-required	0.6969	69.69%
Eye corrosion	-	0.9800	98.00%
Eye irritation	-	0.5913	59.13%
Skin irritation	-	0.6293	62.93%
Skin corrosion	-	0.8924	89.24%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6784	67.84%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	-	0.6949	69.49%
skin sensitisation	-	0.8022	80.22%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.5868	58.68%
Acute Oral Toxicity (c)	III	0.7582	75.82%
Estrogen receptor binding	+	0.6950	69.50%
Androgen receptor binding	+	0.5790	57.90%
Thyroid receptor binding	+	0.6614	66.14%
Glucocorticoid receptor binding	+	0.7431	74.31%
Aromatase binding	+	0.5888	58.88%
PPAR gamma	+	0.6175	61.75%
Honey bee toxicity	-	0.9146	91.46%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9367	93.67%

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	94.98%	91.11%
CHEMBL3194	P02766	Transthyretin	94.80%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.28%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.91%	89.00%
CHEMBL4208	P20618	Proteasome component C5	92.69%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.06%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.70%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.11%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.59%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.15%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	86.13%	94.73%
CHEMBL2581	P07339	Cathepsin D	85.82%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	84.84%	91.49%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.89%	95.89%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.14%	85.00%
CHEMBL2535	P11166	Glucose transporter	80.47%	98.75%

Plants that contains it

• Aquilaria sinensis

Cross-Links

• PubChem: 74326453
• LOTUS: LTS0155633
• wikiData: Q104924721