Monaschromone

Details

• Internal ID: 901e6314-2ccc-473f-9220-378ed76f90ff
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
• IUPAC Name: (3S)-6,8-dihydroxy-3,7-dimethyl-3,4-dihydroisochromen-1-one
• InChI: InChI=1S/C11H12O4/c1-5-3-7-4-8(12)6(2)10(13)9(7)11(14)15-5/h4-5,12-13H,3H2,1-2H3/t5-/m0/s1
• InChI Key: XZWVQJGERNDTEK-YFKPBYRVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₄
• Molecular Weight: 208.21 g/mol
• Exact Mass: 208.07355886 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 1.51
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• HY-N10293
• CS-0373675
• 1338576-70-7

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8783	87.83%
Caco-2	+	0.7926	79.26%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6462	64.62%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.8751	87.51%
OATP1B3 inhibitior	+	0.9589	95.89%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9594	95.94%
P-glycoprotein inhibitior	-	0.9567	95.67%
P-glycoprotein substrate	-	0.9390	93.90%
CYP3A4 substrate	-	0.5420	54.20%
CYP2C9 substrate	+	0.6383	63.83%
CYP2D6 substrate	-	0.8466	84.66%
CYP3A4 inhibition	+	0.5589	55.89%
CYP2C9 inhibition	+	0.5256	52.56%
CYP2C19 inhibition	-	0.7934	79.34%
CYP2D6 inhibition	-	0.8057	80.57%
CYP1A2 inhibition	+	0.6627	66.27%
CYP2C8 inhibition	-	0.9409	94.09%
CYP inhibitory promiscuity	-	0.6873	68.73%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6411	64.11%
Eye corrosion	-	0.9825	98.25%
Eye irritation	+	0.8890	88.90%
Skin irritation	-	0.5949	59.49%
Skin corrosion	-	0.9163	91.63%
Ames mutagenesis	-	0.5254	52.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6252	62.52%
Micronuclear	+	0.7059	70.59%
Hepatotoxicity	+	0.7940	79.40%
skin sensitisation	-	0.7849	78.49%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.7701	77.01%
Acute Oral Toxicity (c)	I	0.5587	55.87%
Estrogen receptor binding	+	0.5415	54.15%
Androgen receptor binding	+	0.6599	65.99%
Thyroid receptor binding	-	0.6432	64.32%
Glucocorticoid receptor binding	-	0.7009	70.09%
Aromatase binding	-	0.7575	75.75%
PPAR gamma	-	0.6430	64.30%
Honey bee toxicity	-	0.9402	94.02%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9108	91.08%

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	98.07%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.36%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.11%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.12%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.55%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	86.90%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.26%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.81%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.91%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.03%	86.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.55%	96.21%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 56590258
• LOTUS: LTS0029510
• wikiData: Q105345221