Clearanol B

Details

• Internal ID: adb7d872-88b1-42e1-b0a7-ce97dad188c2
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 5-hydroxy-4-methoxy-7-methyl-8-methylidene-5H-pyrano[4,3-b]pyran-2-one
• InChI: InChI=1S/C11H12O5/c1-5-6(2)15-11(13)9-7(14-3)4-8(12)16-10(5)9/h4,6,11,13H,1H2,2-3H3
• InChI Key: ITQMCGGDQIPRJM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₅
• Molecular Weight: 224.21 g/mol
• Exact Mass: 224.06847348 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): 1.07
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9864	98.64%
Caco-2	+	0.4930	49.30%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7263	72.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8961	89.61%
OATP1B3 inhibitior	+	0.9610	96.10%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8889	88.89%
P-glycoprotein inhibitior	-	0.8376	83.76%
P-glycoprotein substrate	-	0.9168	91.68%
CYP3A4 substrate	-	0.5363	53.63%
CYP2C9 substrate	-	0.6562	65.62%
CYP2D6 substrate	-	0.8572	85.72%
CYP3A4 inhibition	+	0.7180	71.80%
CYP2C9 inhibition	-	0.6510	65.10%
CYP2C19 inhibition	+	0.7914	79.14%
CYP2D6 inhibition	-	0.8430	84.30%
CYP1A2 inhibition	+	0.5184	51.84%
CYP2C8 inhibition	-	0.8910	89.10%
CYP inhibitory promiscuity	+	0.7221	72.21%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9331	93.31%
Carcinogenicity (trinary)	Non-required	0.4919	49.19%
Eye corrosion	-	0.9666	96.66%
Eye irritation	+	0.5686	56.86%
Skin irritation	-	0.6222	62.22%
Skin corrosion	-	0.9750	97.50%
Ames mutagenesis	-	0.6364	63.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.6000	60.00%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.7195	71.95%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.7563	75.63%
Acute Oral Toxicity (c)	II	0.6190	61.90%
Estrogen receptor binding	-	0.4825	48.25%
Androgen receptor binding	+	0.5823	58.23%
Thyroid receptor binding	-	0.6274	62.74%
Glucocorticoid receptor binding	-	0.6888	68.88%
Aromatase binding	+	0.5472	54.72%
PPAR gamma	-	0.5380	53.80%
Honey bee toxicity	-	0.8488	84.88%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6049	60.49%
Fish aquatic toxicity	+	0.9778	97.78%

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	96.10%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.80%	94.00%
CHEMBL2581	P07339	Cathepsin D	90.41%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.06%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.52%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.08%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.45%	92.94%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.93%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.00%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.92%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.81%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.24%	89.00%
CHEMBL1255126	O15151	Protein Mdm4	80.18%	90.20%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584884
• LOTUS: LTS0257273
• wikiData: Q77377481