Clearanol J

Details

• Internal ID: aa34c4ab-b4a2-44c6-b91a-c930c21e5819
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
• IUPAC Name: (3S,4R)-4,6,8-trihydroxy-3-(hydroxymethyl)-4,5-dimethyl-3H-isochromen-1-one
• InChI: InChI=1S/C12H14O6/c1-5-6(14)3-7(15)9-10(5)12(2,17)8(4-13)18-11(9)16/h3,8,13-15,17H,4H2,1-2H3/t8-,12-/m0/s1
• InChI Key: AMIBGNGDZAYRNZ-UFBFGSQYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₆
• Molecular Weight: 254.24 g/mol
• Exact Mass: 254.07903816 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 0.15
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9268	92.68%
Caco-2	-	0.6455	64.55%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6313	63.13%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.8665	86.65%
OATP1B3 inhibitior	+	0.8865	88.65%
MATE1 inhibitior	-	0.6200	62.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9709	97.09%
P-glycoprotein inhibitior	-	0.9359	93.59%
P-glycoprotein substrate	-	0.8926	89.26%
CYP3A4 substrate	+	0.5064	50.64%
CYP2C9 substrate	-	0.5736	57.36%
CYP2D6 substrate	-	0.8719	87.19%
CYP3A4 inhibition	-	0.8953	89.53%
CYP2C9 inhibition	-	0.9133	91.33%
CYP2C19 inhibition	-	0.9066	90.66%
CYP2D6 inhibition	-	0.9539	95.39%
CYP1A2 inhibition	-	0.6106	61.06%
CYP2C8 inhibition	-	0.9088	90.88%
CYP inhibitory promiscuity	-	0.8237	82.37%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7235	72.35%
Eye corrosion	-	0.9888	98.88%
Eye irritation	+	0.5614	56.14%
Skin irritation	-	0.7436	74.36%
Skin corrosion	-	0.9383	93.83%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7039	70.39%
Micronuclear	-	0.6008	60.08%
Hepatotoxicity	+	0.6533	65.33%
skin sensitisation	-	0.8284	82.84%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.6720	67.20%
Acute Oral Toxicity (c)	III	0.6036	60.36%
Estrogen receptor binding	-	0.5691	56.91%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5740	57.40%
Glucocorticoid receptor binding	-	0.5242	52.42%
Aromatase binding	-	0.7549	75.49%
PPAR gamma	+	0.5796	57.96%
Honey bee toxicity	-	0.9531	95.31%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.7765	77.65%

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	97.77%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.80%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.62%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.15%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	87.69%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.98%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.61%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.42%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.40%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590488
• LOTUS: LTS0262399
• wikiData: Q105096372