7-Hydroxy-6-(6-hydroxy-3,7-dimethylocta-2,7-dienyl)chromen-2-one

Details

• Internal ID: c0986fb9-46f0-454a-b348-eb80740aa4da
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 7-hydroxycoumarins
• IUPAC Name: 7-hydroxy-6-(6-hydroxy-3,7-dimethylocta-2,7-dienyl)chromen-2-one
• InChI: InChI=1S/C19H22O4/c1-12(2)16(20)8-5-13(3)4-6-14-10-15-7-9-19(22)23-18(15)11-17(14)21/h4,7,9-11,16,20-21H,1,5-6,8H2,2-3H3
• InChI Key: JNKSCQWYFFFACD-UHFFFAOYSA-N
• Popularity: 0 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: 4.40
• Atomic LogP (AlogP): 3.70
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9854	98.54%
Caco-2	-	0.5742	57.42%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6538	65.38%
OATP2B1 inhibitior	-	0.5763	57.63%
OATP1B1 inhibitior	+	0.9033	90.33%
OATP1B3 inhibitior	+	0.9058	90.58%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5229	52.29%
P-glycoprotein inhibitior	-	0.6890	68.90%
P-glycoprotein substrate	-	0.6902	69.02%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.5903	59.03%
CYP2D6 substrate	-	0.8077	80.77%
CYP3A4 inhibition	+	0.7116	71.16%
CYP2C9 inhibition	-	0.8657	86.57%
CYP2C19 inhibition	-	0.6255	62.55%
CYP2D6 inhibition	-	0.8392	83.92%
CYP1A2 inhibition	+	0.6682	66.82%
CYP2C8 inhibition	-	0.8004	80.04%
CYP inhibitory promiscuity	-	0.7788	77.88%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.7219	72.19%
Eye corrosion	-	0.9923	99.23%
Eye irritation	-	0.9038	90.38%
Skin irritation	-	0.7122	71.22%
Skin corrosion	-	0.9328	93.28%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7146	71.46%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.7293	72.93%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.6961	69.61%
Acute Oral Toxicity (c)	I	0.3770	37.70%
Estrogen receptor binding	+	0.7844	78.44%
Androgen receptor binding	+	0.5761	57.61%
Thyroid receptor binding	+	0.6399	63.99%
Glucocorticoid receptor binding	+	0.8850	88.50%
Aromatase binding	+	0.7543	75.43%
PPAR gamma	+	0.8435	84.35%
Honey bee toxicity	-	0.8885	88.85%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
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	99.07%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.99%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.77%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.76%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.76%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.58%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.97%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.65%	99.23%
CHEMBL2039	P27338	Monoamine oxidase B	83.28%	92.51%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.99%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.50%	96.00%
CHEMBL1951	P21397	Monoamine oxidase A	80.67%	91.49%

Plants that contains it

• Philotheca tomentella

Cross-Links

• PubChem: 162911535
• LOTUS: LTS0171281
• wikiData: Q105131977