10-Chloro-9-hydroxy-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-one

Details

• Internal ID: 71f7aaa1-124e-40c3-bdfa-4e6a43863fbc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes
• IUPAC Name: 10-chloro-9-hydroxy-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-one
• InChI: InChI=1S/C15H23ClO2/c1-10-7-11(17)8-13(2,3)15(10)6-5-14(4,18)12(16)9-15/h7,12,18H,5-6,8-9H2,1-4H3
• InChI Key: FFJGHAJGNCTETN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₃ClO₂
• Molecular Weight: 270.79 g/mol
• Exact Mass: 270.1386577 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 3.46
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8469	84.69%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7985	79.85%
OATP2B1 inhibitior	-	0.8551	85.51%
OATP1B1 inhibitior	+	0.8947	89.47%
OATP1B3 inhibitior	+	0.9456	94.56%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.5633	56.33%
P-glycoprotein inhibitior	-	0.9587	95.87%
P-glycoprotein substrate	-	0.8825	88.25%
CYP3A4 substrate	+	0.6066	60.66%
CYP2C9 substrate	-	0.8074	80.74%
CYP2D6 substrate	-	0.8764	87.64%
CYP3A4 inhibition	-	0.8515	85.15%
CYP2C9 inhibition	-	0.8130	81.30%
CYP2C19 inhibition	-	0.8507	85.07%
CYP2D6 inhibition	-	0.9191	91.91%
CYP1A2 inhibition	-	0.9401	94.01%
CYP2C8 inhibition	-	0.9627	96.27%
CYP inhibitory promiscuity	-	0.9083	90.83%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8451	84.51%
Carcinogenicity (trinary)	Non-required	0.5840	58.40%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.8839	88.39%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9543	95.43%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5836	58.36%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5445	54.45%
skin sensitisation	+	0.5972	59.72%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.5516	55.16%
Acute Oral Toxicity (c)	III	0.6389	63.89%
Estrogen receptor binding	-	0.7352	73.52%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5510	55.10%
Glucocorticoid receptor binding	-	0.4680	46.80%
Aromatase binding	-	0.6247	62.47%
PPAR gamma	-	0.6838	68.38%
Honey bee toxicity	-	0.8328	83.28%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9947	99.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.09%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.06%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.15%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.24%	100.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	87.61%	86.00%
CHEMBL2581	P07339	Cathepsin D	85.43%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.97%	91.11%
CHEMBL1871	P10275	Androgen Receptor	83.87%	96.43%
CHEMBL1937	Q92769	Histone deacetylase 2	82.05%	94.75%
CHEMBL4208	P20618	Proteasome component C5	81.90%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.45%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.38%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74051860
• LOTUS: LTS0176666
• wikiData: Q103818958