Cladobotrin IV

Details

• Internal ID: 4a7d8814-6a25-4e6c-b7d6-a836444987cc
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 5-(hydroxymethyl)-4-methoxy-3-methyl-6-[(E)-prop-1-enyl]pyran-2-one
• InChI: InChI=1S/C11H14O4/c1-4-5-9-8(6-12)10(14-3)7(2)11(13)15-9/h4-5,12H,6H2,1-3H3/b5-4+
• InChI Key: CDQMQUYUWYGWRR-SNAWJCMRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₄
• Molecular Weight: 210.23 g/mol
• Exact Mass: 210.08920892 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 1.48
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• CHEBI:207214
• 5-(hydroxymethyl)-4-methoxy-3-methyl-6-[(E)-prop-1-enyl]pyran-2-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9448	94.48%
Caco-2	+	0.5917	59.17%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8106	81.06%
OATP2B1 inhibitior	-	0.8609	86.09%
OATP1B1 inhibitior	+	0.8348	83.48%
OATP1B3 inhibitior	+	0.9550	95.50%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7440	74.40%
P-glycoprotein inhibitior	-	0.9190	91.90%
P-glycoprotein substrate	-	0.9239	92.39%
CYP3A4 substrate	-	0.5527	55.27%
CYP2C9 substrate	-	0.6162	61.62%
CYP2D6 substrate	-	0.8652	86.52%
CYP3A4 inhibition	-	0.7370	73.70%
CYP2C9 inhibition	-	0.9044	90.44%
CYP2C19 inhibition	-	0.6661	66.61%
CYP2D6 inhibition	-	0.9445	94.45%
CYP1A2 inhibition	-	0.7850	78.50%
CYP2C8 inhibition	-	0.8850	88.50%
CYP inhibitory promiscuity	-	0.5610	56.10%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8441	84.41%
Carcinogenicity (trinary)	Non-required	0.7156	71.56%
Eye corrosion	-	0.9597	95.97%
Eye irritation	+	0.6264	62.64%
Skin irritation	-	0.7427	74.27%
Skin corrosion	-	0.9803	98.03%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5851	58.51%
Micronuclear	-	0.5641	56.41%
Hepatotoxicity	+	0.5431	54.31%
skin sensitisation	-	0.7283	72.83%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.8125	81.25%
Acute Oral Toxicity (c)	III	0.5885	58.85%
Estrogen receptor binding	+	0.6721	67.21%
Androgen receptor binding	-	0.7294	72.94%
Thyroid receptor binding	-	0.6643	66.43%
Glucocorticoid receptor binding	-	0.5763	57.63%
Aromatase binding	-	0.6579	65.79%
PPAR gamma	+	0.6281	62.81%
Honey bee toxicity	-	0.9148	91.48%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.98%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.40%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.59%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.30%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	85.36%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.66%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.61%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.53%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.28%	86.92%
CHEMBL2581	P07339	Cathepsin D	83.00%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.67%	94.45%
CHEMBL1907	P15144	Aminopeptidase N	80.46%	93.31%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9990689
• LOTUS: LTS0176779
• wikiData: Q104955019