Cladobotrin VI

Details

• Internal ID: bf0df948-bd9a-4404-a3b9-b873f529d815
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 5-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-4-methoxy-3-methylpyran-2-one
• InChI: InChI=1S/C11H14O5/c1-7-10(15-2)8(6-13)9(4-3-5-12)16-11(7)14/h3-4,12-13H,5-6H2,1-2H3/b4-3+
• InChI Key: IULDMOXKVBKTBV-ONEGZZNKSA-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: -0.70
• Atomic LogP (AlogP): 0.45
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• CHEMBL5180515

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8841	88.41%
Caco-2	-	0.5464	54.64%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8350	83.50%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.8390	83.90%
OATP1B3 inhibitior	+	0.9605	96.05%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7746	77.46%
P-glycoprotein inhibitior	-	0.9381	93.81%
P-glycoprotein substrate	-	0.9409	94.09%
CYP3A4 substrate	-	0.5513	55.13%
CYP2C9 substrate	-	0.6162	61.62%
CYP2D6 substrate	-	0.8652	86.52%
CYP3A4 inhibition	-	0.8001	80.01%
CYP2C9 inhibition	-	0.8531	85.31%
CYP2C19 inhibition	-	0.6043	60.43%
CYP2D6 inhibition	-	0.9206	92.06%
CYP1A2 inhibition	-	0.8171	81.71%
CYP2C8 inhibition	-	0.8634	86.34%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	-	0.7638	76.38%
Carcinogenicity (binary)	-	0.8381	83.81%
Carcinogenicity (trinary)	Non-required	0.7236	72.36%
Eye corrosion	-	0.9600	96.00%
Eye irritation	-	0.5119	51.19%
Skin irritation	-	0.7596	75.96%
Skin corrosion	-	0.9676	96.76%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8302	83.02%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.5181	51.81%
skin sensitisation	-	0.6585	65.85%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.5419	54.19%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.7064	70.64%
Acute Oral Toxicity (c)	III	0.7181	71.81%
Estrogen receptor binding	+	0.6259	62.59%
Androgen receptor binding	-	0.6976	69.76%
Thyroid receptor binding	-	0.6938	69.38%
Glucocorticoid receptor binding	+	0.5792	57.92%
Aromatase binding	-	0.6656	66.56%
PPAR gamma	+	0.7386	73.86%
Honey bee toxicity	-	0.9261	92.61%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.7447	74.47%

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	89.86%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.54%	96.00%
CHEMBL4040	P28482	MAP kinase ERK2	87.51%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.88%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.86%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.45%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	85.27%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.93%	96.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.36%	86.92%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.78%	94.00%
CHEMBL2581	P07339	Cathepsin D	82.68%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.86%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10059573
• LOTUS: LTS0264537
• wikiData: Q77280925