(4R,4aR)-4,7-dimethyl-4,4a,5,6-tetrahydro-1H-cyclopenta[c]pyran-3-one

Details

• Internal ID: 04a34942-ae36-45a7-8656-9f032bf7b886
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: (4R,4aR)-4,7-dimethyl-4,4a,5,6-tetrahydro-1H-cyclopenta[c]pyran-3-one
• InChI: InChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-5-9(6)8/h7-8H,3-5H2,1-2H3/t7-,8-/m1/s1
• InChI Key: YOOGDQUSAKDEKI-HTQZYQBOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₂
• Molecular Weight: 166.22 g/mol
• Exact Mass: 166.099379685 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.91
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	+	0.6611	66.11%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.4774	47.74%
OATP2B1 inhibitior	-	0.8448	84.48%
OATP1B1 inhibitior	+	0.9505	95.05%
OATP1B3 inhibitior	+	0.9643	96.43%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9380	93.80%
P-glycoprotein inhibitior	-	0.9704	97.04%
P-glycoprotein substrate	-	0.9045	90.45%
CYP3A4 substrate	-	0.5504	55.04%
CYP2C9 substrate	-	0.7874	78.74%
CYP2D6 substrate	-	0.8423	84.23%
CYP3A4 inhibition	-	0.8481	84.81%
CYP2C9 inhibition	-	0.8939	89.39%
CYP2C19 inhibition	-	0.7614	76.14%
CYP2D6 inhibition	-	0.8820	88.20%
CYP1A2 inhibition	+	0.6465	64.65%
CYP2C8 inhibition	-	0.9740	97.40%
CYP inhibitory promiscuity	-	0.8603	86.03%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6108	61.08%
Eye corrosion	-	0.9050	90.50%
Eye irritation	+	0.9299	92.99%
Skin irritation	-	0.5665	56.65%
Skin corrosion	-	0.9663	96.63%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6343	63.43%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.8125	81.25%
skin sensitisation	-	0.5403	54.03%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.6417	64.17%
Acute Oral Toxicity (c)	III	0.4937	49.37%
Estrogen receptor binding	-	0.9050	90.50%
Androgen receptor binding	-	0.5540	55.40%
Thyroid receptor binding	-	0.9145	91.45%
Glucocorticoid receptor binding	-	0.9068	90.68%
Aromatase binding	-	0.8675	86.75%
PPAR gamma	-	0.8932	89.32%
Honey bee toxicity	-	0.8703	87.03%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9895	98.95%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.77%	95.56%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	89.62%	86.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.79%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.71%	100.00%
CHEMBL2581	P07339	Cathepsin D	85.79%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.35%	93.40%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.17%	99.23%
CHEMBL1871	P10275	Androgen Receptor	81.81%	96.43%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.32%	94.80%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.29%	91.11%

Plants that contains it

• Actinidia polygama

Cross-Links

• PubChem: 11094994
• LOTUS: LTS0027751
• wikiData: Q105351424