2-(8-Hydroperoxy-1,8-dimethylspiro[4.5]dec-9-en-4-yl)propane-1,2-diol

Details

• Internal ID: 9885fd0b-1c58-4f99-aa35-c3220c30f40c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 2-(8-hydroperoxy-1,8-dimethylspiro[4.5]dec-9-en-4-yl)propane-1,2-diol
• InChI: InChI=1S/C15H26O4/c1-11-4-5-12(14(3,17)10-16)15(11)8-6-13(2,19-18)7-9-15/h6,8,11-12,16-18H,4-5,7,9-10H2,1-3H3
• InChI Key: CGAGMAHEIWCVNP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₄
• Molecular Weight: 270.36 g/mol
• Exact Mass: 270.18310931 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.36
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9490	94.90%
Caco-2	+	0.6556	65.56%
Blood Brain Barrier	+	0.5385	53.85%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6050	60.50%
OATP2B1 inhibitior	-	0.8521	85.21%
OATP1B1 inhibitior	+	0.9078	90.78%
OATP1B3 inhibitior	+	0.9292	92.92%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8083	80.83%
BSEP inhibitior	-	0.8483	84.83%
P-glycoprotein inhibitior	-	0.9247	92.47%
P-glycoprotein substrate	-	0.6976	69.76%
CYP3A4 substrate	+	0.6009	60.09%
CYP2C9 substrate	-	0.7799	77.99%
CYP2D6 substrate	-	0.8145	81.45%
CYP3A4 inhibition	-	0.7459	74.59%
CYP2C9 inhibition	-	0.8392	83.92%
CYP2C19 inhibition	-	0.8436	84.36%
CYP2D6 inhibition	-	0.9323	93.23%
CYP1A2 inhibition	-	0.8174	81.74%
CYP2C8 inhibition	-	0.6439	64.39%
CYP inhibitory promiscuity	-	0.9506	95.06%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.7124	71.24%
Eye corrosion	-	0.9739	97.39%
Eye irritation	-	0.9076	90.76%
Skin irritation	-	0.6402	64.02%
Skin corrosion	-	0.9249	92.49%
Ames mutagenesis	-	0.5570	55.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4031	40.31%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.5427	54.27%
skin sensitisation	-	0.7390	73.90%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.6492	64.92%
Acute Oral Toxicity (c)	III	0.6367	63.67%
Estrogen receptor binding	-	0.5507	55.07%
Androgen receptor binding	-	0.5905	59.05%
Thyroid receptor binding	+	0.7423	74.23%
Glucocorticoid receptor binding	+	0.5864	58.64%
Aromatase binding	+	0.5201	52.01%
PPAR gamma	-	0.7284	72.84%
Honey bee toxicity	-	0.8650	86.50%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.8842	88.42%

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	99.43%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.09%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	96.85%	97.79%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.14%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.13%	97.09%
CHEMBL2581	P07339	Cathepsin D	88.50%	98.95%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	87.17%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.08%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	85.34%	91.49%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.06%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.84%	86.33%
CHEMBL3045	P05771	Protein kinase C beta	82.41%	97.63%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.63%	92.94%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.03%	91.07%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.71%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 78096028
• LOTUS: LTS0071879
• wikiData: Q103817713