7-Chloro-3-hydroxy-2,2,8-trimethyl-1-oxaspiro[4.5]dec-7-ene-6,9-dione

Details

• Internal ID: b6307c35-f2f9-4cda-9abd-9ceaf100005b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 7-chloro-3-hydroxy-2,2,8-trimethyl-1-oxaspiro[4.5]dec-7-ene-6,9-dione
• SMILES (Canonical): CC1=C(C(=O)C2(CC(C(O2)(C)C)O)CC1=O)Cl
• SMILES (Isomeric): CC1=C(C(=O)C2(CC(C(O2)(C)C)O)CC1=O)Cl
• InChI: InChI=1S/C12H15ClO4/c1-6-7(14)4-12(10(16)9(6)13)5-8(15)11(2,3)17-12/h8,15H,4-5H2,1-3H3
• InChI Key: VJXALBGDINDGFL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₅ClO₄
• Molecular Weight: 258.70 g/mol
• Exact Mass: 258.0658866 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.34
• H-Bond Acceptor: 4
• 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	+	0.9883	98.83%
Caco-2	+	0.6505	65.05%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6603	66.03%
OATP2B1 inhibitior	-	0.8543	85.43%
OATP1B1 inhibitior	+	0.9106	91.06%
OATP1B3 inhibitior	+	0.9378	93.78%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9053	90.53%
P-glycoprotein inhibitior	-	0.9505	95.05%
P-glycoprotein substrate	-	0.9280	92.80%
CYP3A4 substrate	+	0.6143	61.43%
CYP2C9 substrate	-	0.7863	78.63%
CYP2D6 substrate	-	0.8469	84.69%
CYP3A4 inhibition	-	0.9113	91.13%
CYP2C9 inhibition	-	0.8748	87.48%
CYP2C19 inhibition	-	0.7833	78.33%
CYP2D6 inhibition	-	0.9153	91.53%
CYP1A2 inhibition	-	0.8569	85.69%
CYP2C8 inhibition	-	0.8974	89.74%
CYP inhibitory promiscuity	-	0.8298	82.98%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8082	80.82%
Carcinogenicity (trinary)	Danger	0.4617	46.17%
Eye corrosion	-	0.9812	98.12%
Eye irritation	-	0.7809	78.09%
Skin irritation	-	0.5502	55.02%
Skin corrosion	-	0.7938	79.38%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6378	63.78%
Micronuclear	-	0.7341	73.41%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.6553	65.53%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.6376	63.76%
Acute Oral Toxicity (c)	III	0.5483	54.83%
Estrogen receptor binding	-	0.5088	50.88%
Androgen receptor binding	-	0.5151	51.51%
Thyroid receptor binding	-	0.6232	62.32%
Glucocorticoid receptor binding	+	0.6621	66.21%
Aromatase binding	-	0.7619	76.19%
PPAR gamma	+	0.5325	53.25%
Honey bee toxicity	-	0.8992	89.92%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9469	94.69%

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	93.30%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.79%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.38%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.77%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.14%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.98%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.25%	89.34%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.58%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.05%	95.89%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.00%	85.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102220218
• LOTUS: LTS0056998
• wikiData: Q104199527