Kalkipyrone A

Details

• Internal ID: 04b67732-8284-40e3-9e45-df881a64f744
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 2-[(2E,5E,7E,9R)-9-hydroxy-3,7-dimethyldeca-2,5,7-trienyl]-6-methoxy-3,5-dimethylpyran-4-one
• InChI: InChI=1S/C20H28O4/c1-13(8-7-9-14(2)12-15(3)21)10-11-18-16(4)19(22)17(5)20(23-6)24-18/h7,9-10,12,15,21H,8,11H2,1-6H3/b9-7+,13-10+,14-12+/t15-/m1/s1
• InChI Key: ZMSSBNLNFAIVPK-MTGFRBBYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₄
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.19875937 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.03
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

• DTXSID501334273
• 2-[(2E,5E,7E,9R)-9-hydroxy-3,7-dimethyldeca-2,5,7-trienyl]-6-methoxy-3,5-dimethylpyran-4-one
• 2-((2E,5E,7E,9R)-9-hydroxy-3,7-dimethyldeca-2,5,7-trienyl)-6-methoxy-3,5-dimethylpyran-4-one
• RefChem:150871
• DTXCID801763673
• Kalkipyrone
• CHEMBL445827
• SCHEMBL29885407
• CHEBI:200063

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9788	97.88%
Caco-2	+	0.7761	77.61%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7575	75.75%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8940	89.40%
OATP1B3 inhibitior	+	0.9270	92.70%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7607	76.07%
P-glycoprotein inhibitior	+	0.7168	71.68%
P-glycoprotein substrate	-	0.7492	74.92%
CYP3A4 substrate	+	0.5579	55.79%
CYP2C9 substrate	-	0.6152	61.52%
CYP2D6 substrate	-	0.7950	79.50%
CYP3A4 inhibition	-	0.7863	78.63%
CYP2C9 inhibition	-	0.8891	88.91%
CYP2C19 inhibition	+	0.6067	60.67%
CYP2D6 inhibition	-	0.9033	90.33%
CYP1A2 inhibition	-	0.6837	68.37%
CYP2C8 inhibition	-	0.7692	76.92%
CYP inhibitory promiscuity	-	0.6273	62.73%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8467	84.67%
Carcinogenicity (trinary)	Non-required	0.6910	69.10%
Eye corrosion	-	0.9787	97.87%
Eye irritation	-	0.9627	96.27%
Skin irritation	-	0.7563	75.63%
Skin corrosion	-	0.9809	98.09%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3765	37.65%
Micronuclear	-	0.6741	67.41%
Hepatotoxicity	+	0.5729	57.29%
skin sensitisation	-	0.6647	66.47%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.5911	59.11%
Acute Oral Toxicity (c)	III	0.4973	49.73%
Estrogen receptor binding	+	0.6696	66.96%
Androgen receptor binding	-	0.5820	58.20%
Thyroid receptor binding	+	0.5922	59.22%
Glucocorticoid receptor binding	+	0.6476	64.76%
Aromatase binding	-	0.5601	56.01%
PPAR gamma	+	0.8040	80.40%
Honey bee toxicity	-	0.8069	80.69%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.9819	98.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.58%	85.14%
CHEMBL2581	P07339	Cathepsin D	91.83%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.12%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.89%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.44%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.21%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	86.11%	94.73%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.52%	91.07%
CHEMBL1937	Q92769	Histone deacetylase 2	80.83%	94.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.69%	94.00%
CHEMBL2535	P11166	Glucose transporter	80.07%	98.75%

Plants that contains it

• Diospyros kaki

Cross-Links

• PubChem: 10592699
• NPASS: NPC7940
• ChEMBL: CHEMBL445827
• LOTUS: LTS0099300
• wikiData: Q75069052