5,7-Dihydroxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)chromen-4-one

Details

• Internal ID: c23fb78f-fd80-42df-b76e-e3230d83f9ff
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 5,7-dihydroxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)chromen-4-one
• InChI: InChI=1S/C19H22O4/c1-11(2)5-6-13(12(3)4)9-14-16(21)10-17(22)18-15(20)7-8-23-19(14)18/h5,7-8,10,13,21-22H,3,6,9H2,1-2,4H3
• InChI Key: LGZYFFBLHRZDPQ-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: 5.10
• Atomic LogP (AlogP): 4.30
• 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	+	0.9869	98.69%
Caco-2	+	0.7547	75.47%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6390	63.90%
OATP2B1 inhibitior	-	0.5745	57.45%
OATP1B1 inhibitior	+	0.8794	87.94%
OATP1B3 inhibitior	+	0.9414	94.14%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6532	65.32%
P-glycoprotein inhibitior	-	0.5417	54.17%
P-glycoprotein substrate	-	0.7957	79.57%
CYP3A4 substrate	-	0.5126	51.26%
CYP2C9 substrate	+	0.6262	62.62%
CYP2D6 substrate	-	0.8300	83.00%
CYP3A4 inhibition	-	0.5087	50.87%
CYP2C9 inhibition	+	0.8493	84.93%
CYP2C19 inhibition	+	0.8778	87.78%
CYP2D6 inhibition	-	0.6907	69.07%
CYP1A2 inhibition	+	0.9231	92.31%
CYP2C8 inhibition	-	0.7124	71.24%
CYP inhibitory promiscuity	+	0.8904	89.04%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7294	72.94%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.6678	66.78%
Skin irritation	-	0.7003	70.03%
Skin corrosion	-	0.9107	91.07%
Ames mutagenesis	+	0.5636	56.36%
Human Ether-a-go-go-Related Gene inhibition	+	0.7137	71.37%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	+	0.6291	62.91%
skin sensitisation	-	0.6414	64.14%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6624	66.24%
Estrogen receptor binding	+	0.8125	81.25%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.7476	74.76%
Glucocorticoid receptor binding	+	0.7802	78.02%
Aromatase binding	+	0.6232	62.32%
PPAR gamma	+	0.8898	88.98%
Honey bee toxicity	-	0.8644	86.44%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9967	99.67%

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	99.65%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.21%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.48%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.58%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.87%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.06%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.08%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.99%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.96%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.52%	99.17%

Plants that contains it

• Sophora exigua

Cross-Links

• PubChem: 162844304
• LOTUS: LTS0105766
• wikiData: Q105151661