8-(3,6-Dimethylhepta-2,5-dienyl)-7-hydroxychromen-2-one

Details

• Internal ID: b3e0d915-dd0c-437a-8a33-e42b6da26602
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 7-hydroxycoumarins
• IUPAC Name: 8-(3,6-dimethylhepta-2,5-dienyl)-7-hydroxychromen-2-one
• InChI: InChI=1S/C18H20O3/c1-12(2)4-5-13(3)6-9-15-16(19)10-7-14-8-11-17(20)21-18(14)15/h4,6-8,10-11,19H,5,9H2,1-3H3
• InChI Key: DUWZDVWHSSOOKT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₃
• Molecular Weight: 284.30 g/mol
• Exact Mass: 284.14124450 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 4.34
• H-Bond Acceptor: 3
• 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	+	0.9970	99.70%
Caco-2	+	0.7475	74.75%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7121	71.21%
OATP2B1 inhibitior	-	0.7209	72.09%
OATP1B1 inhibitior	+	0.9030	90.30%
OATP1B3 inhibitior	+	0.9380	93.80%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6840	68.40%
P-glycoprotein inhibitior	-	0.5400	54.00%
P-glycoprotein substrate	-	0.9273	92.73%
CYP3A4 substrate	-	0.5922	59.22%
CYP2C9 substrate	-	0.5872	58.72%
CYP2D6 substrate	-	0.8258	82.58%
CYP3A4 inhibition	-	0.8386	83.86%
CYP2C9 inhibition	+	0.5849	58.49%
CYP2C19 inhibition	+	0.6877	68.77%
CYP2D6 inhibition	-	0.8414	84.14%
CYP1A2 inhibition	+	0.7508	75.08%
CYP2C8 inhibition	-	0.8636	86.36%
CYP inhibitory promiscuity	+	0.5886	58.86%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9513	95.13%
Carcinogenicity (trinary)	Non-required	0.6685	66.85%
Eye corrosion	-	0.9902	99.02%
Eye irritation	+	0.5560	55.60%
Skin irritation	-	0.7049	70.49%
Skin corrosion	-	0.9480	94.80%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6940	69.40%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	-	0.6523	65.23%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.6107	61.07%
Acute Oral Toxicity (c)	III	0.5993	59.93%
Estrogen receptor binding	+	0.8650	86.50%
Androgen receptor binding	+	0.6657	66.57%
Thyroid receptor binding	+	0.6678	66.78%
Glucocorticoid receptor binding	+	0.8001	80.01%
Aromatase binding	+	0.6542	65.42%
PPAR gamma	+	0.8439	84.39%
Honey bee toxicity	-	0.9181	91.81%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.21%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	94.26%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	94.05%	94.73%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	93.05%	85.30%
CHEMBL2581	P07339	Cathepsin D	91.80%	98.95%
CHEMBL3038469	P24941	CDK2/Cyclin A	90.76%	91.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.46%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.16%	99.23%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.14%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.85%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.42%	94.00%

Plants that contains it

• Philotheca tomentella

Cross-Links

• PubChem: 162844713
• LOTUS: LTS0258644
• wikiData: Q104989559