7-(6-Hydroxy-3,7-dimethylocta-2,7-dienoxy)-8-methoxychromen-2-one

Details

• Internal ID: 25ab7b45-c936-45ab-8006-941a4ca6c56d
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 7-(6-hydroxy-3,7-dimethylocta-2,7-dienoxy)-8-methoxychromen-2-one
• InChI: InChI=1S/C20H24O5/c1-13(2)16(21)8-5-14(3)11-12-24-17-9-6-15-7-10-18(22)25-19(15)20(17)23-4/h6-7,9-11,16,21H,1,5,8,12H2,2-4H3
• InChI Key: HJXUJCUQJRJQMD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₅
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.16237386 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 3.84
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9817	98.17%
Caco-2	+	0.6840	68.40%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7465	74.65%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9295	92.95%
OATP1B3 inhibitior	+	0.9023	90.23%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.6761	67.61%
P-glycoprotein inhibitior	+	0.6481	64.81%
P-glycoprotein substrate	-	0.7343	73.43%
CYP3A4 substrate	+	0.5348	53.48%
CYP2C9 substrate	-	0.8217	82.17%
CYP2D6 substrate	-	0.7862	78.62%
CYP3A4 inhibition	+	0.5675	56.75%
CYP2C9 inhibition	-	0.8349	83.49%
CYP2C19 inhibition	+	0.6437	64.37%
CYP2D6 inhibition	-	0.8947	89.47%
CYP1A2 inhibition	+	0.8022	80.22%
CYP2C8 inhibition	-	0.6429	64.29%
CYP inhibitory promiscuity	-	0.8285	82.85%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7814	78.14%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.8847	88.47%
Skin irritation	-	0.7825	78.25%
Skin corrosion	-	0.9570	95.70%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8843	88.43%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.8260	82.60%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.6505	65.05%
Acute Oral Toxicity (c)	III	0.3587	35.87%
Estrogen receptor binding	+	0.7265	72.65%
Androgen receptor binding	+	0.7240	72.40%
Thyroid receptor binding	+	0.6869	68.69%
Glucocorticoid receptor binding	+	0.8027	80.27%
Aromatase binding	+	0.6156	61.56%
PPAR gamma	+	0.6652	66.52%
Honey bee toxicity	-	0.8577	85.77%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9962	99.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	92.74%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	91.22%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.79%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.17%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.37%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.64%	96.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.50%	94.00%
CHEMBL2581	P07339	Cathepsin D	87.47%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.40%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.04%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.43%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.13%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	82.17%	90.20%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.89%	99.23%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	81.68%	96.09%
CHEMBL2535	P11166	Glucose transporter	81.40%	98.75%

Plants that contains it

• Zanthoxylum schinifolium

Cross-Links

• PubChem: 78385459
• LOTUS: LTS0022035
• wikiData: Q105029516