8-(3,7-Dimethylocta-2,6-dienyl)-5,7-dihydroxychromen-4-one

Details

• Internal ID: d8c3f88a-df73-4eb0-b747-65a051ff4a42
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxychromen-4-one
• InChI: InChI=1S/C19H22O4/c1-12(2)5-4-6-13(3)7-8-14-16(21)11-17(22)18-15(20)9-10-23-19(14)18/h5,7,9-11,21-22H,4,6,8H2,1-3H3
• InChI Key: OHBFTZXCUKYBJY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₄
• Molecular Weight: 314.40 g/mol
• Exact Mass: 314.15180918 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 4.44
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9843	98.43%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7195	71.95%
OATP2B1 inhibitior	-	0.5686	56.86%
OATP1B1 inhibitior	+	0.9042	90.42%
OATP1B3 inhibitior	+	0.9062	90.62%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8557	85.57%
P-glycoprotein inhibitior	-	0.6702	67.02%
P-glycoprotein substrate	-	0.8701	87.01%
CYP3A4 substrate	-	0.5159	51.59%
CYP2C9 substrate	-	0.5755	57.55%
CYP2D6 substrate	-	0.8328	83.28%
CYP3A4 inhibition	+	0.6350	63.50%
CYP2C9 inhibition	+	0.5619	56.19%
CYP2C19 inhibition	+	0.6457	64.57%
CYP2D6 inhibition	-	0.7189	71.89%
CYP1A2 inhibition	+	0.9086	90.86%
CYP2C8 inhibition	-	0.7149	71.49%
CYP inhibitory promiscuity	+	0.7204	72.04%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7756	77.56%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.5595	55.95%
Skin irritation	-	0.7444	74.44%
Skin corrosion	-	0.9297	92.97%
Ames mutagenesis	+	0.6036	60.36%
Human Ether-a-go-go-Related Gene inhibition	+	0.7086	70.86%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.7077	70.77%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.6673	66.73%
Acute Oral Toxicity (c)	III	0.5043	50.43%
Estrogen receptor binding	+	0.8986	89.86%
Androgen receptor binding	+	0.6227	62.27%
Thyroid receptor binding	+	0.6209	62.09%
Glucocorticoid receptor binding	+	0.8726	87.26%
Aromatase binding	+	0.5929	59.29%
PPAR gamma	+	0.9393	93.93%
Honey bee toxicity	-	0.8971	89.71%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	98.99%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.87%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	96.08%	94.73%
CHEMBL2581	P07339	Cathepsin D	95.92%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.10%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.10%	94.45%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.32%	92.08%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.72%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.37%	86.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.52%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.32%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.54%	90.71%
CHEMBL4208	P20618	Proteasome component C5	80.35%	90.00%

Plants that contains it

• Sophora tomentosa

Cross-Links

• PubChem: 162973505
• LOTUS: LTS0188677
• wikiData: Q105191982