Clearanol A

Details

• Internal ID: 6126066b-8756-49f4-bc6c-a9c4bf78ddde
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 6-[(3R)-3-hydroxybut-1-en-2-yl]-5-(hydroxymethyl)-4-methoxypyran-2-one
• InChI: InChI=1S/C11H14O5/c1-6(7(2)13)11-8(5-12)9(15-3)4-10(14)16-11/h4,7,12-13H,1,5H2,2-3H3/t7-/m1/s1
• InChI Key: WCSOSFHNBSGWPA-SSDOTTSWSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₅
• Molecular Weight: 226.23 g/mol
• Exact Mass: 226.08412354 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): 0.53
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• 6-[(3R)-3-hydroxybut-1-en-2-yl]-5-(hydroxymethyl)-4-methoxypyran-2-one
• 6-((3R)-3-hydroxybut-1-en-2-yl)-5-(hydroxymethyl)-4-methoxypyran-2-one
• RefChem:126884
• CHEBI:221436

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9257	92.57%
Caco-2	-	0.5743	57.43%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8184	81.84%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.8761	87.61%
OATP1B3 inhibitior	+	0.9421	94.21%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8388	83.88%
P-glycoprotein inhibitior	-	0.9236	92.36%
P-glycoprotein substrate	-	0.8667	86.67%
CYP3A4 substrate	-	0.6104	61.04%
CYP2C9 substrate	-	0.6437	64.37%
CYP2D6 substrate	-	0.8421	84.21%
CYP3A4 inhibition	-	0.5435	54.35%
CYP2C9 inhibition	-	0.7017	70.17%
CYP2C19 inhibition	+	0.6528	65.28%
CYP2D6 inhibition	-	0.9074	90.74%
CYP1A2 inhibition	-	0.5931	59.31%
CYP2C8 inhibition	-	0.9243	92.43%
CYP inhibitory promiscuity	+	0.6260	62.60%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8298	82.98%
Carcinogenicity (trinary)	Non-required	0.7687	76.87%
Eye corrosion	-	0.9660	96.60%
Eye irritation	-	0.5510	55.10%
Skin irritation	-	0.7364	73.64%
Skin corrosion	-	0.9650	96.50%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6835	68.35%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	-	0.5550	55.50%
skin sensitisation	-	0.5945	59.45%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.8333	83.33%
Acute Oral Toxicity (c)	III	0.6546	65.46%
Estrogen receptor binding	-	0.5788	57.88%
Androgen receptor binding	-	0.6287	62.87%
Thyroid receptor binding	-	0.6215	62.15%
Glucocorticoid receptor binding	+	0.6553	65.53%
Aromatase binding	-	0.7327	73.27%
PPAR gamma	+	0.5673	56.73%
Honey bee toxicity	-	0.8634	86.34%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.9218	92.18%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.18%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.54%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.15%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.15%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.49%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.75%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.25%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	87.04%	94.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.17%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	83.53%	90.20%
CHEMBL3401	O75469	Pregnane X receptor	82.43%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.40%	85.14%
CHEMBL2535	P11166	Glucose transporter	80.23%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 52316412
• LOTUS: LTS0063170
• wikiData: Q77570156