CID 122403120

Details

• Internal ID: 3ed7e917-a8ff-4cc7-aa2a-a0a982f94124
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: 4-hydroxy-5-methyl-2-(3-methylbutyl)-2,3-dihydropyran-6-one
• SMILES (Canonical): CC1=C(CC(OC1=O)CCC(C)C)O
• SMILES (Isomeric): CC1=C(CC(OC1=O)CCC(C)C)O
• InChI: InChI=1S/C11H18O3/c1-7(2)4-5-9-6-10(12)8(3)11(13)14-9/h7,9,12H,4-6H2,1-3H3
• InChI Key: LOUBODOSUOBYTK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈O₃
• Molecular Weight: 198.26 g/mol
• Exact Mass: 198.125594432 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.57
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9758	97.58%
Caco-2	+	0.7645	76.45%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7902	79.02%
OATP2B1 inhibitior	-	0.8494	84.94%
OATP1B1 inhibitior	+	0.9155	91.55%
OATP1B3 inhibitior	+	0.9664	96.64%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9495	94.95%
P-glycoprotein inhibitior	-	0.9395	93.95%
P-glycoprotein substrate	-	0.8243	82.43%
CYP3A4 substrate	-	0.5652	56.52%
CYP2C9 substrate	+	0.5989	59.89%
CYP2D6 substrate	-	0.9045	90.45%
CYP3A4 inhibition	-	0.7365	73.65%
CYP2C9 inhibition	-	0.9147	91.47%
CYP2C19 inhibition	-	0.7670	76.70%
CYP2D6 inhibition	-	0.9162	91.62%
CYP1A2 inhibition	-	0.8626	86.26%
CYP2C8 inhibition	-	0.9799	97.99%
CYP inhibitory promiscuity	-	0.9086	90.86%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8943	89.43%
Carcinogenicity (trinary)	Non-required	0.6798	67.98%
Eye corrosion	-	0.9634	96.34%
Eye irritation	+	0.7183	71.83%
Skin irritation	+	0.5667	56.67%
Skin corrosion	-	0.9057	90.57%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5661	56.61%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5677	56.77%
skin sensitisation	-	0.6139	61.39%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.4944	49.44%
Acute Oral Toxicity (c)	III	0.5941	59.41%
Estrogen receptor binding	-	0.9067	90.67%
Androgen receptor binding	-	0.7764	77.64%
Thyroid receptor binding	-	0.5453	54.53%
Glucocorticoid receptor binding	-	0.8452	84.52%
Aromatase binding	-	0.6051	60.51%
PPAR gamma	-	0.6150	61.50%
Honey bee toxicity	-	0.9536	95.36%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.8871	88.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.16%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.49%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.73%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.52%	85.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.11%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.07%	96.47%
CHEMBL3401	O75469	Pregnane X receptor	85.99%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.19%	99.23%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.50%	90.93%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.44%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.12%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122403120
• LOTUS: LTS0225438
• wikiData: Q77385425