Saccharomonopyrone C

Details

• Internal ID: 68b6a9f6-7e06-43ae-8e47-220fc2b211cd
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 6-heptyl-4-hydroxy-3,5-dimethylpyran-2-one
• InChI: InChI=1S/C14H22O3/c1-4-5-6-7-8-9-12-10(2)13(15)11(3)14(16)17-12/h15H,4-9H2,1-3H3
• InChI Key: SYCHRZXDVPWNSO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₃
• Molecular Weight: 238.32 g/mol
• Exact Mass: 238.15689456 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.48
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• 6-heptyl-4-hydroxy-3,5-dimethylpyran-2-one
• RefChem:180752
• CHEBI:212876

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9797	97.97%
Caco-2	+	0.9003	90.03%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6818	68.18%
OATP2B1 inhibitior	-	0.8477	84.77%
OATP1B1 inhibitior	+	0.8137	81.37%
OATP1B3 inhibitior	+	0.9420	94.20%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.6584	65.84%
P-glycoprotein inhibitior	-	0.8744	87.44%
P-glycoprotein substrate	-	0.8256	82.56%
CYP3A4 substrate	-	0.5258	52.58%
CYP2C9 substrate	+	0.7031	70.31%
CYP2D6 substrate	-	0.8744	87.44%
CYP3A4 inhibition	-	0.6884	68.84%
CYP2C9 inhibition	-	0.7359	73.59%
CYP2C19 inhibition	+	0.5218	52.18%
CYP2D6 inhibition	-	0.9129	91.29%
CYP1A2 inhibition	-	0.6367	63.67%
CYP2C8 inhibition	-	0.7872	78.72%
CYP inhibitory promiscuity	-	0.8466	84.66%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8715	87.15%
Carcinogenicity (trinary)	Non-required	0.7313	73.13%
Eye corrosion	-	0.9705	97.05%
Eye irritation	+	0.9015	90.15%
Skin irritation	-	0.6621	66.21%
Skin corrosion	-	0.8569	85.69%
Ames mutagenesis	-	0.7854	78.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4578	45.78%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5735	57.35%
skin sensitisation	-	0.6627	66.27%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.7190	71.90%
Acute Oral Toxicity (c)	III	0.5266	52.66%
Estrogen receptor binding	-	0.5552	55.52%
Androgen receptor binding	-	0.5171	51.71%
Thyroid receptor binding	-	0.6194	61.94%
Glucocorticoid receptor binding	+	0.5425	54.25%
Aromatase binding	-	0.6580	65.80%
PPAR gamma	+	0.7653	76.53%
Honey bee toxicity	-	0.9884	98.84%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.7947	79.47%
Fish aquatic toxicity	+	0.9807	98.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.26%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.36%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	91.50%	89.63%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.76%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	88.70%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.48%	89.34%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.69%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.42%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.23%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.68%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.59%	93.65%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.59%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.02%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590519
• LOTUS: LTS0017833
• wikiData: Q104197767