Clapone

Details

• Internal ID: b3510b48-c703-419e-8496-6e04e0c73d2f
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 7-hydroxy-5-methyl-2-[(E)-prop-1-enyl]chromen-4-one
• SMILES (Canonical): CC=CC1=CC(=O)C2=C(O1)C=C(C=C2C)O
• SMILES (Isomeric): C/C=C/C1=CC(=O)C2=C(O1)C=C(C=C2C)O
• InChI: InChI=1S/C13H12O3/c1-3-4-10-7-11(15)13-8(2)5-9(14)6-12(13)16-10/h3-7,14H,1-2H3/b4-3+
• InChI Key: NQIKHLHKSAOUOA-ONEGZZNKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂O₃
• Molecular Weight: 216.23 g/mol
• Exact Mass: 216.078644241 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.84
• H-Bond Acceptor: 3
• 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	+	0.9968	99.68%
Caco-2	+	0.9288	92.88%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6048	60.48%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8946	89.46%
OATP1B3 inhibitior	+	0.9935	99.35%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8307	83.07%
P-glycoprotein inhibitior	-	0.9194	91.94%
P-glycoprotein substrate	-	0.8732	87.32%
CYP3A4 substrate	-	0.5571	55.71%
CYP2C9 substrate	-	0.6281	62.81%
CYP2D6 substrate	-	0.8457	84.57%
CYP3A4 inhibition	+	0.6534	65.34%
CYP2C9 inhibition	-	0.8403	84.03%
CYP2C19 inhibition	-	0.5328	53.28%
CYP2D6 inhibition	-	0.9326	93.26%
CYP1A2 inhibition	+	0.9525	95.25%
CYP2C8 inhibition	-	0.7819	78.19%
CYP inhibitory promiscuity	-	0.5116	51.16%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9313	93.13%
Carcinogenicity (trinary)	Non-required	0.5038	50.38%
Eye corrosion	-	0.9483	94.83%
Eye irritation	+	0.9484	94.84%
Skin irritation	+	0.5553	55.53%
Skin corrosion	-	0.9787	97.87%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4863	48.63%
Micronuclear	+	0.8459	84.59%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.7286	72.86%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.4864	48.64%
Acute Oral Toxicity (c)	III	0.6944	69.44%
Estrogen receptor binding	+	0.8382	83.82%
Androgen receptor binding	+	0.5861	58.61%
Thyroid receptor binding	-	0.5226	52.26%
Glucocorticoid receptor binding	+	0.9264	92.64%
Aromatase binding	+	0.8801	88.01%
PPAR gamma	+	0.5305	53.05%
Honey bee toxicity	-	0.8796	87.96%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9193	91.93%

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	97.30%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	94.21%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.96%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.25%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.44%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.80%	86.33%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	88.50%	83.57%
CHEMBL3194	P02766	Transthyretin	87.67%	90.71%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.91%	93.65%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.95%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.92%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.31%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682882
• LOTUS: LTS0198313
• wikiData: Q105183890