Tetrahydro-4-hydroxy-6-propylpyran-2-one

Details

• Internal ID: 4bc7a137-5286-407f-b118-05d193a577ef
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: (4S,6R)-4-hydroxy-6-propyloxan-2-one
• SMILES (Canonical): CCCC1CC(CC(=O)O1)O
• SMILES (Isomeric): CCC[C@@H]1C[C@@H](CC(=O)O1)O
• InChI: InChI=1S/C8H14O3/c1-2-3-7-4-6(9)5-8(10)11-7/h6-7,9H,2-5H2,1H3/t6-,7+/m0/s1
• InChI Key: TWSUWPLPZNCARG-NKWVEPMBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₄O₃
• Molecular Weight: 158.19 g/mol
• Exact Mass: 158.094294304 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 0.85
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9656	96.56%
Caco-2	+	0.7449	74.49%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5786	57.86%
OATP2B1 inhibitior	-	0.8486	84.86%
OATP1B1 inhibitior	+	0.8987	89.87%
OATP1B3 inhibitior	+	0.9446	94.46%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9390	93.90%
P-glycoprotein inhibitior	-	0.9775	97.75%
P-glycoprotein substrate	-	0.8591	85.91%
CYP3A4 substrate	-	0.6432	64.32%
CYP2C9 substrate	-	0.7939	79.39%
CYP2D6 substrate	-	0.8410	84.10%
CYP3A4 inhibition	-	0.8177	81.77%
CYP2C9 inhibition	-	0.9002	90.02%
CYP2C19 inhibition	-	0.7474	74.74%
CYP2D6 inhibition	-	0.9437	94.37%
CYP1A2 inhibition	-	0.9007	90.07%
CYP2C8 inhibition	-	0.9617	96.17%
CYP inhibitory promiscuity	-	0.9672	96.72%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9015	90.15%
Carcinogenicity (trinary)	Non-required	0.6605	66.05%
Eye corrosion	-	0.8653	86.53%
Eye irritation	+	0.9068	90.68%
Skin irritation	+	0.5530	55.30%
Skin corrosion	-	0.7687	76.87%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7294	72.94%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.6166	61.66%
skin sensitisation	-	0.8174	81.74%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.6241	62.41%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.6542	65.42%
Acute Oral Toxicity (c)	III	0.7907	79.07%
Estrogen receptor binding	-	0.8983	89.83%
Androgen receptor binding	-	0.8673	86.73%
Thyroid receptor binding	-	0.8104	81.04%
Glucocorticoid receptor binding	-	0.8266	82.66%
Aromatase binding	-	0.8419	84.19%
PPAR gamma	-	0.8164	81.64%
Honey bee toxicity	-	0.9622	96.22%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	-	0.4689	46.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	90.99%	97.09%
CHEMBL2581	P07339	Cathepsin D	90.44%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.14%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	88.44%	97.79%
CHEMBL299	P17252	Protein kinase C alpha	87.88%	98.03%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.09%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	83.80%	89.63%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.25%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.36%	91.11%

Plants that contains it

• Garcinia mangostana

Cross-Links

• PubChem: 130907047
• LOTUS: LTS0008995
• wikiData: Q77484376