2,3-dimethoxy-6-(7-methoxy-4H-chromen-3-yl)phenol

Details

• Internal ID: 6bbfba02-6bba-4251-b01a-6adf78defbe4
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 7-O-methylated isoflavonoids
• IUPAC Name: 2,3-dimethoxy-6-(7-methoxy-4H-chromen-3-yl)phenol
• SMILES (Canonical): COC1=CC2=C(CC(=CO2)C3=C(C(=C(C=C3)OC)OC)O)C=C1
• SMILES (Isomeric): COC1=CC2=C(CC(=CO2)C3=C(C(=C(C=C3)OC)OC)O)C=C1
• InChI: InChI=1S/C18H18O5/c1-20-13-5-4-11-8-12(10-23-16(11)9-13)14-6-7-15(21-2)18(22-3)17(14)19/h4-7,9-10,19H,8H2,1-3H3
• InChI Key: POUQOQOXMNNBBR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₅
• Molecular Weight: 314.30 g/mol
• Exact Mass: 314.11542367 g/mol
• Topological Polar Surface Area (TPSA): 57.20 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.39
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9755	97.55%
Caco-2	+	0.9245	92.45%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6205	62.05%
OATP2B1 inhibitior	-	0.8693	86.93%
OATP1B1 inhibitior	+	0.8463	84.63%
OATP1B3 inhibitior	+	0.9872	98.72%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7015	70.15%
P-glycoprotein inhibitior	-	0.5178	51.78%
P-glycoprotein substrate	-	0.7293	72.93%
CYP3A4 substrate	+	0.5824	58.24%
CYP2C9 substrate	-	0.8071	80.71%
CYP2D6 substrate	+	0.4764	47.64%
CYP3A4 inhibition	+	0.6223	62.23%
CYP2C9 inhibition	+	0.5212	52.12%
CYP2C19 inhibition	+	0.9393	93.93%
CYP2D6 inhibition	-	0.7651	76.51%
CYP1A2 inhibition	+	0.7479	74.79%
CYP2C8 inhibition	+	0.5915	59.15%
CYP inhibitory promiscuity	+	0.9251	92.51%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5241	52.41%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.7674	76.74%
Skin irritation	-	0.7287	72.87%
Skin corrosion	-	0.9682	96.82%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6469	64.69%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	-	0.6185	61.85%
skin sensitisation	-	0.8641	86.41%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.8556	85.56%
Acute Oral Toxicity (c)	II	0.4262	42.62%
Estrogen receptor binding	+	0.8970	89.70%
Androgen receptor binding	+	0.6206	62.06%
Thyroid receptor binding	+	0.7773	77.73%
Glucocorticoid receptor binding	+	0.7383	73.83%
Aromatase binding	+	0.5979	59.79%
PPAR gamma	-	0.4942	49.42%
Honey bee toxicity	-	0.8812	88.12%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9594	95.94%

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	96.32%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.64%	96.09%
CHEMBL4208	P20618	Proteasome component C5	93.48%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.99%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.87%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.84%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.85%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	87.67%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.12%	95.56%
CHEMBL5747	Q92793	CREB-binding protein	85.94%	95.12%
CHEMBL2581	P07339	Cathepsin D	83.92%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.23%	99.15%
CHEMBL2056	P21728	Dopamine D1 receptor	82.98%	91.00%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	82.56%	96.86%
CHEMBL1907	P15144	Aminopeptidase N	80.98%	93.31%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.81%	90.24%

Plants that contains it

• Callerya cinerea

Cross-Links

• PubChem: 5318605
• NPASS: NPC300018