CID 5461124

Details

• Internal ID: b0d06729-d7e5-4d66-a2ad-e8224f7038b2
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: 6-[2-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)ethyl]-4-hydroxyoxan-2-one
• SMILES (Canonical): CC1CCC2C(C1)C=CC(C2CCC3CC(CC(=O)O3)O)C
• SMILES (Isomeric): CC1CCC2C(C1)C=CC(C2CCC3CC(CC(=O)O3)O)C
• InChI: InChI=1S/C19H30O3/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-16-10-15(20)11-19(21)22-16/h4-5,12-18,20H,3,6-11H2,1-2H3
• InChI Key: AGNDLYBQPUJADV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₀O₃
• Molecular Weight: 306.40 g/mol
• Exact Mass: 306.21949481 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 3.71
• 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	+	0.9819	98.19%
Caco-2	+	0.5652	56.52%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Plasma membrane	0.4734	47.34%
OATP2B1 inhibitior	-	0.8599	85.99%
OATP1B1 inhibitior	+	0.7424	74.24%
OATP1B3 inhibitior	+	0.9653	96.53%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7599	75.99%
BSEP inhibitior	-	0.5896	58.96%
P-glycoprotein inhibitior	-	0.7103	71.03%
P-glycoprotein substrate	-	0.6221	62.21%
CYP3A4 substrate	+	0.5749	57.49%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8468	84.68%
CYP3A4 inhibition	-	0.6079	60.79%
CYP2C9 inhibition	-	0.9555	95.55%
CYP2C19 inhibition	-	0.8912	89.12%
CYP2D6 inhibition	-	0.9597	95.97%
CYP1A2 inhibition	-	0.8287	82.87%
CYP2C8 inhibition	-	0.5995	59.95%
CYP inhibitory promiscuity	-	0.9458	94.58%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7033	70.33%
Eye corrosion	-	0.9830	98.30%
Eye irritation	-	0.9202	92.02%
Skin irritation	+	0.5238	52.38%
Skin corrosion	-	0.9064	90.64%
Ames mutagenesis	-	0.6770	67.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5490	54.90%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.7591	75.91%
skin sensitisation	-	0.7336	73.36%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7641	76.41%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.6593	65.93%
Acute Oral Toxicity (c)	III	0.4911	49.11%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	+	0.5565	55.65%
Thyroid receptor binding	-	0.5077	50.77%
Glucocorticoid receptor binding	-	0.5079	50.79%
Aromatase binding	-	0.6097	60.97%
PPAR gamma	-	0.5764	57.64%
Honey bee toxicity	-	0.8887	88.87%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9549	95.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.72%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.25%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.36%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.56%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.25%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.34%	96.09%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	84.74%	86.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.66%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	83.34%	97.79%
CHEMBL1871	P10275	Androgen Receptor	81.42%	96.43%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.39%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.08%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5461124
• LOTUS: LTS0145715
• wikiData: Q105095138