Kimbelactone A

Details

• Internal ID: 609db155-c547-4cab-8200-f24936ad703e
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: 2-[(3E,5Z,8E,10E)-11-chloro-7,10-dimethylundeca-3,5,8,10-tetraenyl]-4-methoxy-2,3-dihydropyran-6-one
• InChI: InChI=1S/C19H25ClO3/c1-15(10-11-16(2)14-20)8-6-4-5-7-9-17-12-18(22-3)13-19(21)23-17/h4-6,8,10-11,13-15,17H,7,9,12H2,1-3H3/b5-4+,8-6-,11-10+,16-14+
• InChI Key: FFQPDMLQLMDNCB-OOYZWKPBSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₅ClO₃
• Molecular Weight: 336.90 g/mol
• Exact Mass: 336.1492223 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 5.06
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

• DTXSID601047293

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9914	99.14%
Caco-2	+	0.6464	64.64%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7685	76.85%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8608	86.08%
OATP1B3 inhibitior	+	0.9517	95.17%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.8442	84.42%
P-glycoprotein inhibitior	+	0.6468	64.68%
P-glycoprotein substrate	-	0.6256	62.56%
CYP3A4 substrate	+	0.5976	59.76%
CYP2C9 substrate	-	0.6092	60.92%
CYP2D6 substrate	-	0.8984	89.84%
CYP3A4 inhibition	-	0.8752	87.52%
CYP2C9 inhibition	-	0.9221	92.21%
CYP2C19 inhibition	-	0.6025	60.25%
CYP2D6 inhibition	-	0.9083	90.83%
CYP1A2 inhibition	-	0.7379	73.79%
CYP2C8 inhibition	-	0.7705	77.05%
CYP inhibitory promiscuity	-	0.6776	67.76%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7922	79.22%
Carcinogenicity (trinary)	Non-required	0.6797	67.97%
Eye corrosion	-	0.8476	84.76%
Eye irritation	-	0.9847	98.47%
Skin irritation	-	0.6516	65.16%
Skin corrosion	-	0.9487	94.87%
Ames mutagenesis	+	0.5330	53.30%
Human Ether-a-go-go-Related Gene inhibition	+	0.7496	74.96%
Micronuclear	-	0.8241	82.41%
Hepatotoxicity	+	0.7448	74.48%
skin sensitisation	-	0.7460	74.60%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.5645	56.45%
Acute Oral Toxicity (c)	III	0.6158	61.58%
Estrogen receptor binding	+	0.7635	76.35%
Androgen receptor binding	+	0.6521	65.21%
Thyroid receptor binding	+	0.5897	58.97%
Glucocorticoid receptor binding	-	0.5185	51.85%
Aromatase binding	-	0.5218	52.18%
PPAR gamma	-	0.6251	62.51%
Honey bee toxicity	-	0.7587	75.87%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.7198	71.98%

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	97.40%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.74%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.87%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.86%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.86%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.69%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.55%	89.34%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.43%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.98%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.88%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.31%	96.00%
CHEMBL4040	P28482	MAP kinase ERK2	83.62%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.13%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.01%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	80.05%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 57415163
• LOTUS: LTS0119964
• wikiData: Q104203053