Cladobotrin

Details

• Internal ID: c3254d5b-6719-473c-9931-6c471be3a910
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 5-(furan-2-yl)-4-methoxy-3-methylpyran-2-one
• SMILES (Canonical): CC1=C(C(=COC1=O)C2=CC=CO2)OC
• SMILES (Isomeric): CC1=C(C(=COC1=O)C2=CC=CO2)OC
• InChI: InChI=1S/C11H10O4/c1-7-10(13-2)8(6-15-11(7)12)9-4-3-5-14-9/h3-6H,1-2H3
• InChI Key: PVWHKVRSMRDQFV-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₀O₄
• Molecular Weight: 206.19 g/mol
• Exact Mass: 206.05790880 g/mol
• Topological Polar Surface Area (TPSA): 48.70 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 2.22
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• Cladobotrin I
• CHEMBL440093
• 5-(2-furanyl)-4-methoxy-3-methyl-2h-pyran-2-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9822	98.22%
Caco-2	+	0.6767	67.67%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8454	84.54%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9387	93.87%
OATP1B3 inhibitior	+	0.9639	96.39%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8618	86.18%
P-glycoprotein inhibitior	-	0.8765	87.65%
P-glycoprotein substrate	-	0.9644	96.44%
CYP3A4 substrate	-	0.5230	52.30%
CYP2C9 substrate	-	0.6794	67.94%
CYP2D6 substrate	-	0.8575	85.75%
CYP3A4 inhibition	-	0.6145	61.45%
CYP2C9 inhibition	-	0.5438	54.38%
CYP2C19 inhibition	+	0.9041	90.41%
CYP2D6 inhibition	-	0.8178	81.78%
CYP1A2 inhibition	+	0.8167	81.67%
CYP2C8 inhibition	-	0.8087	80.87%
CYP inhibitory promiscuity	+	0.8173	81.73%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8840	88.40%
Carcinogenicity (trinary)	Non-required	0.5136	51.36%
Eye corrosion	-	0.9384	93.84%
Eye irritation	-	0.7253	72.53%
Skin irritation	-	0.7433	74.33%
Skin corrosion	-	0.9749	97.49%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5704	57.04%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.9117	91.17%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.5516	55.16%
Acute Oral Toxicity (c)	III	0.5228	52.28%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.5219	52.19%
Thyroid receptor binding	-	0.7134	71.34%
Glucocorticoid receptor binding	-	0.5727	57.27%
Aromatase binding	+	0.7990	79.90%
PPAR gamma	-	0.4921	49.21%
Honey bee toxicity	-	0.9138	91.38%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9232	92.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.92%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.95%	94.00%
CHEMBL2581	P07339	Cathepsin D	88.93%	98.95%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.96%	93.65%
CHEMBL3401	O75469	Pregnane X receptor	84.44%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.36%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.03%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.48%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	82.16%	91.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10262379
• LOTUS: LTS0269204
• wikiData: Q77518872