7-Methoxy-2-methyl-2-(4-methylpent-3-enyl)-6-(2-methylpropanoyl)chromene-5,8-dione

Details

• Internal ID: 21c52405-a9c8-4bd4-abc7-2440b325f91c
• Taxonomy: Organoheterocyclic compounds > Pyrans
• IUPAC Name: 7-methoxy-2-methyl-2-(4-methylpent-3-enyl)-6-(2-methylpropanoyl)chromene-5,8-dione
• SMILES (Canonical): CC(C)C(=O)C1=C(C(=O)C2=C(C1=O)C=CC(O2)(C)CCC=C(C)C)OC
• SMILES (Isomeric): CC(C)C(=O)C1=C(C(=O)C2=C(C1=O)C=CC(O2)(C)CCC=C(C)C)OC
• InChI: InChI=1S/C21H26O5/c1-12(2)8-7-10-21(5)11-9-14-17(23)15(16(22)13(3)4)20(25-6)18(24)19(14)26-21/h8-9,11,13H,7,10H2,1-6H3
• InChI Key: COIZRIHFOLCWCP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₅
• Molecular Weight: 358.40 g/mol
• Exact Mass: 358.17802393 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 3.61
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9895	98.95%
Caco-2	+	0.8380	83.80%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7279	72.79%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8101	81.01%
OATP1B3 inhibitior	+	0.9505	95.05%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.8250	82.50%
P-glycoprotein inhibitior	+	0.5716	57.16%
P-glycoprotein substrate	-	0.7111	71.11%
CYP3A4 substrate	+	0.6213	62.13%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8728	87.28%
CYP3A4 inhibition	-	0.5563	55.63%
CYP2C9 inhibition	-	0.8388	83.88%
CYP2C19 inhibition	-	0.8219	82.19%
CYP2D6 inhibition	-	0.8730	87.30%
CYP1A2 inhibition	-	0.6968	69.68%
CYP2C8 inhibition	-	0.7865	78.65%
CYP inhibitory promiscuity	-	0.7252	72.52%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6366	63.66%
Eye corrosion	-	0.9864	98.64%
Eye irritation	-	0.8542	85.42%
Skin irritation	-	0.6206	62.06%
Skin corrosion	-	0.9222	92.22%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3637	36.37%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.6454	64.54%
skin sensitisation	-	0.7247	72.47%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.5838	58.38%
Acute Oral Toxicity (c)	III	0.6842	68.42%
Estrogen receptor binding	+	0.7570	75.70%
Androgen receptor binding	-	0.6170	61.70%
Thyroid receptor binding	+	0.6220	62.20%
Glucocorticoid receptor binding	+	0.6872	68.72%
Aromatase binding	+	0.5507	55.07%
PPAR gamma	+	0.8296	82.96%
Honey bee toxicity	-	0.8174	81.74%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.8813	88.13%

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	97.67%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	95.77%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.06%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.76%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.74%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.43%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.32%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.80%	96.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.58%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.19%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.94%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.52%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.34%	89.00%

Plants that contains it

• Helichrysum nudifolium

Cross-Links

• PubChem: 162911008
• LOTUS: LTS0166666
• wikiData: Q104967061