10-methoxy-2,3,8-trimethyl-10H-pyrano[4,3-h]chromen-4-one

Details

• Internal ID: ea6b954a-e66b-40f7-93ae-c2c8ce4a36b3
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: (10S)-10-methoxy-2,3,8-trimethyl-10H-pyrano[4,3-h]chromen-4-one
• InChI: InChI=1S/C16H16O4/c1-8-7-11-5-6-12-14(17)9(2)10(3)20-15(12)13(11)16(18-4)19-8/h5-7,16H,1-4H3/t16-/m0/s1
• InChI Key: VNZXGAUZBWGQLK-INIZCTEOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆O₄
• Molecular Weight: 272.29 g/mol
• Exact Mass: 272.10485899 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.45
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9911	99.11%
Caco-2	+	0.8749	87.49%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6588	65.88%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9110	91.10%
OATP1B3 inhibitior	+	0.9834	98.34%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.4743	47.43%
P-glycoprotein inhibitior	-	0.5150	51.50%
P-glycoprotein substrate	-	0.7297	72.97%
CYP3A4 substrate	+	0.5464	54.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8664	86.64%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	-	0.9087	90.87%
CYP2C19 inhibition	+	0.6839	68.39%
CYP2D6 inhibition	-	0.8985	89.85%
CYP1A2 inhibition	+	0.8231	82.31%
CYP2C8 inhibition	-	0.6273	62.73%
CYP inhibitory promiscuity	+	0.8486	84.86%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9613	96.13%
Carcinogenicity (trinary)	Danger	0.5747	57.47%
Eye corrosion	-	0.9734	97.34%
Eye irritation	-	0.6155	61.55%
Skin irritation	-	0.7261	72.61%
Skin corrosion	-	0.9879	98.79%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6859	68.59%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.8546	85.46%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.5954	59.54%
Acute Oral Toxicity (c)	II	0.6908	69.08%
Estrogen receptor binding	+	0.7668	76.68%
Androgen receptor binding	+	0.7172	71.72%
Thyroid receptor binding	+	0.5399	53.99%
Glucocorticoid receptor binding	+	0.6287	62.87%
Aromatase binding	+	0.7904	79.04%
PPAR gamma	+	0.8471	84.71%
Honey bee toxicity	-	0.7917	79.17%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9836	98.36%

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	94.60%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.43%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.39%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.53%	99.23%
CHEMBL2039	P27338	Monoamine oxidase B	89.21%	92.51%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.68%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.73%	89.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.45%	93.65%
CHEMBL2581	P07339	Cathepsin D	85.24%	98.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.78%	94.80%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.71%	96.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.12%	89.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163093341
• LOTUS: LTS0257119
• wikiData: Q105290048