7,2',4'-Trihydroxy-3'-methoxyisoflavone

Details

• Internal ID: 6f976566-098e-4d11-ac08-b4bd15ce8cfd
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 3-O-methylated isoflavonoids > 3-O-methylisoflavones
• IUPAC Name: 3-(2,4-dihydroxy-3-methoxyphenyl)-7-hydroxychromen-4-one
• InChI: InChI=1S/C16H12O6/c1-21-16-12(18)5-4-9(15(16)20)11-7-22-13-6-8(17)2-3-10(13)14(11)19/h2-7,17-18,20H,1H3
• InChI Key: IELIPFOSZBGSTN-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂O₆
• Molecular Weight: 300.26 g/mol
• Exact Mass: 300.06338810 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.59
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• CHEMBL1076305
• LMPK12050092

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9524	95.24%
Caco-2	+	0.8299	82.99%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6494	64.94%
OATP2B1 inhibitior	+	0.5602	56.02%
OATP1B1 inhibitior	+	0.9188	91.88%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8345	83.45%
P-glycoprotein inhibitior	-	0.7420	74.20%
P-glycoprotein substrate	-	0.8035	80.35%
CYP3A4 substrate	+	0.5764	57.64%
CYP2C9 substrate	-	0.8382	83.82%
CYP2D6 substrate	-	0.7720	77.20%
CYP3A4 inhibition	+	0.7348	73.48%
CYP2C9 inhibition	+	0.7560	75.60%
CYP2C19 inhibition	+	0.8648	86.48%
CYP2D6 inhibition	-	0.6993	69.93%
CYP1A2 inhibition	+	0.9218	92.18%
CYP2C8 inhibition	+	0.4929	49.29%
CYP inhibitory promiscuity	+	0.8546	85.46%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6176	61.76%
Eye corrosion	-	0.9767	97.67%
Eye irritation	+	0.7331	73.31%
Skin irritation	-	0.5841	58.41%
Skin corrosion	-	0.9319	93.19%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8395	83.95%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.9240	92.40%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.6016	60.16%
Acute Oral Toxicity (c)	III	0.7362	73.62%
Estrogen receptor binding	+	0.8902	89.02%
Androgen receptor binding	+	0.8533	85.33%
Thyroid receptor binding	+	0.6475	64.75%
Glucocorticoid receptor binding	+	0.8206	82.06%
Aromatase binding	+	0.7755	77.55%
PPAR gamma	+	0.8254	82.54%
Honey bee toxicity	-	0.8377	83.77%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.8321	83.21%

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	99.64%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.05%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.42%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.08%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.37%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.35%	86.33%
CHEMBL242	Q92731	Estrogen receptor beta	90.24%	98.35%
CHEMBL1951	P21397	Monoamine oxidase A	89.61%	91.49%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	89.46%	80.78%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.43%	94.00%
CHEMBL2535	P11166	Glucose transporter	87.52%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.78%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.75%	99.23%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	81.86%	98.21%
CHEMBL3401	O75469	Pregnane X receptor	81.52%	94.73%

Plants that contains it

• Zollernia paraensis

Cross-Links

• PubChem: 14077823
• LOTUS: LTS0028307
• wikiData: Q105111831