Irisflorentin

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	affb9d90-4a46-4a18-a7ea-0cef47669048
Taxonomy	Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 4-O-methylated isoflavonoids > 4-O-methylisoflavones
IUPAC Name	9-methoxy-7-(3,4,5-trimethoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one
SMILES (Canonical)	COC1=CC(=CC(=C1OC)OC)C2=COC3=CC4=C(C(=C3C2=O)OC)OCO4
SMILES (Isomeric)	COC1=CC(=CC(=C1OC)OC)C2=COC3=CC4=C(C(=C3C2=O)OC)OCO4
InChI	InChI=1S/C20H18O8/c1-22-13-5-10(6-14(23-2)18(13)24-3)11-8-26-12-7-15-19(28-9-27-15)20(25-4)16(12)17(11)21/h5-8H,9H2,1-4H3
InChI Key	RISXUTCDCPHJFQ-UHFFFAOYSA-N
Popularity	16 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₁₈O₈
Molecular Weight	386.40 g/mol
Exact Mass	386.10016753 g/mol
Topological Polar Surface Area (TPSA)	81.70 Å²
XlogP	2.90
Atomic LogP (AlogP)	3.22
H-Bond Acceptor	8
H-Bond Donor	0
Rotatable Bonds	5

Synonyms

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41743-73-1

9-methoxy-7-(3,4,5-trimethoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one

CHEBI:81410

5,3',4',5'-Tetramethoxy-6,7-methylenedioxyisoflavone

8H-1,3-Dioxolo(4,5-g)(1)benzopyran-8-one, 9-methoxy-7-(3,4,5-trimethoxyphenyl)-

9-Methoxy-7-(3,4,5-trimethoxyphenyl)-8H-1,3-dioxolo(4,5-g)(1)benzopyran-8-one

Irisfloretin

9-Methoxy-7-(3,4,5-trimethoxyphenyl)-8H-1,3-dioxolo[4,5-g][1]benzopyran-8-one

CHEMBL487216

DTXSID60194575

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9864	98.64%
Caco-2	+	0.8733	87.33%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7421	74.21%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9718	97.18%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.6193	61.93%
P-glycoprotein inhibitior	+	0.8422	84.22%
P-glycoprotein substrate	-	0.8986	89.86%
CYP3A4 substrate	+	0.5455	54.55%
CYP2C9 substrate	-	0.8423	84.23%
CYP2D6 substrate	-	0.8020	80.20%
CYP3A4 inhibition	+	0.8849	88.49%
CYP2C9 inhibition	+	0.7931	79.31%
CYP2C19 inhibition	+	0.9225	92.25%
CYP2D6 inhibition	-	0.5748	57.48%
CYP1A2 inhibition	-	0.5119	51.19%
CYP2C8 inhibition	-	0.6125	61.25%
CYP inhibitory promiscuity	+	0.9278	92.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4663	46.63%
Eye corrosion	-	0.9803	98.03%
Eye irritation	-	0.6697	66.97%
Skin irritation	-	0.7974	79.74%
Skin corrosion	-	0.9724	97.24%
Ames mutagenesis	-	0.5354	53.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5171	51.71%
Micronuclear	+	0.7774	77.74%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.7975	79.75%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.5428	54.28%
Acute Oral Toxicity (c)	III	0.5427	54.27%
Estrogen receptor binding	+	0.9197	91.97%
Androgen receptor binding	+	0.6281	62.81%
Thyroid receptor binding	+	0.6656	66.56%
Glucocorticoid receptor binding	+	0.8408	84.08%
Aromatase binding	+	0.6903	69.03%
PPAR gamma	+	0.7121	71.21%
Honey bee toxicity	-	0.7078	70.78%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9481	94.81%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4302	P08183	P-glycoprotein 1	98.74%	92.98%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	98.47%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.66%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.93%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.88%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.01%	89.00%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	90.90%	82.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.55%	86.33%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	88.92%	80.96%
CHEMBL2581	P07339	Cathepsin D	88.76%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.13%	92.62%
CHEMBL4040	P28482	MAP kinase ERK2	85.34%	83.82%
CHEMBL5747	Q92793	CREB-binding protein	85.19%	95.12%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.23%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.55%	96.00%
CHEMBL2717	Q9HCR9	Phosphodiesterase 11A	83.50%	85.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.96%	85.14%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	82.53%	96.09%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	82.49%	94.03%
CHEMBL4208	P20618	Proteasome component C5	82.48%	90.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.32%	97.14%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.95%	94.80%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.76%	94.45%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	80.48%	95.53%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Iris pallida subsp. cengialti

Iris potaninii

Iris tectorum

Lantana camara