CID 146682989

Details

• Internal ID: 4cc99148-ae38-4dda-ab93-9f8e2841c873
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (2S,5R,10S)-2,10-dihydroxy-3,3,8-trimethylspiro[4.5]dec-8-ene-4,7-dione
• InChI: InChI=1S/C13H18O4/c1-7-4-9(15)13(5-8(7)14)6-10(16)12(2,3)11(13)17/h4,9-10,15-16H,5-6H2,1-3H3/t9-,10-,13-/m0/s1
• InChI Key: YPHZOHAPTKXUQJ-KWBADKCTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₄
• Molecular Weight: 238.28 g/mol
• Exact Mass: 238.12050905 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): 0.61
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9896	98.96%
Caco-2	+	0.5749	57.49%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7434	74.34%
OATP2B1 inhibitior	-	0.8555	85.55%
OATP1B1 inhibitior	+	0.9122	91.22%
OATP1B3 inhibitior	+	0.9266	92.66%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9689	96.89%
P-glycoprotein inhibitior	-	0.9744	97.44%
P-glycoprotein substrate	-	0.8776	87.76%
CYP3A4 substrate	+	0.5421	54.21%
CYP2C9 substrate	-	0.7477	74.77%
CYP2D6 substrate	-	0.8561	85.61%
CYP3A4 inhibition	-	0.9056	90.56%
CYP2C9 inhibition	-	0.8560	85.60%
CYP2C19 inhibition	-	0.8366	83.66%
CYP2D6 inhibition	-	0.9355	93.55%
CYP1A2 inhibition	-	0.9160	91.60%
CYP2C8 inhibition	-	0.9632	96.32%
CYP inhibitory promiscuity	-	0.9152	91.52%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8838	88.38%
Carcinogenicity (trinary)	Non-required	0.5421	54.21%
Eye corrosion	-	0.9825	98.25%
Eye irritation	-	0.8216	82.16%
Skin irritation	+	0.5474	54.74%
Skin corrosion	-	0.8863	88.63%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5780	57.80%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	+	0.5158	51.58%
skin sensitisation	+	0.5176	51.76%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.5639	56.39%
Acute Oral Toxicity (c)	II	0.3503	35.03%
Estrogen receptor binding	-	0.6164	61.64%
Androgen receptor binding	-	0.5777	57.77%
Thyroid receptor binding	-	0.5217	52.17%
Glucocorticoid receptor binding	-	0.6075	60.75%
Aromatase binding	-	0.6632	66.32%
PPAR gamma	-	0.5835	58.35%
Honey bee toxicity	-	0.8915	89.15%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9412	94.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.37%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.51%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.67%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.07%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	86.01%	94.75%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.56%	93.04%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.85%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.00%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	81.21%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.24%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.09%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682989
• LOTUS: LTS0210546
• wikiData: Q105351690