3-(3,7-Dimethylocta-2,6-dienyl)-4-hydroxy-5-methylchromen-2-one

Details

• Internal ID: a81ce385-d395-4b7d-b73c-c18991f5c0ee
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 3-(3,7-dimethylocta-2,6-dienyl)-4-hydroxy-5-methylchromen-2-one
• InChI: InChI=1S/C20H24O3/c1-13(2)7-5-8-14(3)11-12-16-19(21)18-15(4)9-6-10-17(18)23-20(16)22/h6-7,9-11,21H,5,8,12H2,1-4H3
• InChI Key: QATKZKWERBTXNK-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₃
• Molecular Weight: 312.40 g/mol
• Exact Mass: 312.17254462 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 5.04
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9948	99.48%
Caco-2	+	0.7655	76.55%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6499	64.99%
OATP2B1 inhibitior	-	0.5763	57.63%
OATP1B1 inhibitior	+	0.8377	83.77%
OATP1B3 inhibitior	+	0.9043	90.43%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9365	93.65%
P-glycoprotein inhibitior	+	0.6444	64.44%
P-glycoprotein substrate	-	0.8585	85.85%
CYP3A4 substrate	+	0.5240	52.40%
CYP2C9 substrate	+	0.7031	70.31%
CYP2D6 substrate	-	0.8686	86.86%
CYP3A4 inhibition	-	0.7481	74.81%
CYP2C9 inhibition	+	0.5297	52.97%
CYP2C19 inhibition	+	0.7361	73.61%
CYP2D6 inhibition	-	0.8344	83.44%
CYP1A2 inhibition	+	0.8376	83.76%
CYP2C8 inhibition	-	0.7700	77.00%
CYP inhibitory promiscuity	-	0.5915	59.15%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7298	72.98%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.7193	71.93%
Skin irritation	-	0.7432	74.32%
Skin corrosion	-	0.9390	93.90%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7126	71.26%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.6938	69.38%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.8082	80.82%
Acute Oral Toxicity (c)	III	0.4824	48.24%
Estrogen receptor binding	+	0.8713	87.13%
Androgen receptor binding	+	0.5200	52.00%
Thyroid receptor binding	+	0.5792	57.92%
Glucocorticoid receptor binding	+	0.9125	91.25%
Aromatase binding	+	0.7340	73.40%
PPAR gamma	+	0.9087	90.87%
Honey bee toxicity	-	0.9263	92.63%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
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
CHEMBL3401	O75469	Pregnane X receptor	98.58%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.07%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.22%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.33%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.69%	89.34%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.30%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.22%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.12%	99.23%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.48%	92.08%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.03%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.63%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.69%	96.95%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.71%	93.65%
CHEMBL1951	P21397	Monoamine oxidase A	80.31%	91.49%

Plants that contains it

• Mutisia spinosa

Cross-Links

• PubChem: 162909995
• LOTUS: LTS0030798
• wikiData: Q105217591