1-Hydroxyepiacorone

Details

• Internal ID: 721b909f-7568-4dc2-93e9-245da078c7ee
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Acyloins
• IUPAC Name: 4-hydroxy-1,8-dimethyl-4-propan-2-ylspiro[4.5]decane-3,9-dione
• InChI: InChI=1S/C15H24O3/c1-9(2)15(18)13(17)7-11(4)14(15)6-5-10(3)12(16)8-14/h9-11,18H,5-8H2,1-4H3
• InChI Key: LSSIJCQOMTUIIN-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.36
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9877	98.77%
Caco-2	+	0.7309	73.09%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8891	88.91%
OATP2B1 inhibitior	-	0.8509	85.09%
OATP1B1 inhibitior	+	0.9359	93.59%
OATP1B3 inhibitior	+	0.9631	96.31%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.8383	83.83%
P-glycoprotein inhibitior	-	0.9292	92.92%
P-glycoprotein substrate	-	0.8781	87.81%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6639	66.39%
CYP2D6 substrate	-	0.8105	81.05%
CYP3A4 inhibition	-	0.8631	86.31%
CYP2C9 inhibition	-	0.8400	84.00%
CYP2C19 inhibition	-	0.9096	90.96%
CYP2D6 inhibition	-	0.9598	95.98%
CYP1A2 inhibition	-	0.8880	88.80%
CYP2C8 inhibition	-	0.9599	95.99%
CYP inhibitory promiscuity	-	0.9859	98.59%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9423	94.23%
Carcinogenicity (trinary)	Non-required	0.6327	63.27%
Eye corrosion	-	0.9706	97.06%
Eye irritation	-	0.6234	62.34%
Skin irritation	+	0.6855	68.55%
Skin corrosion	-	0.8901	89.01%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6952	69.52%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5352	53.52%
skin sensitisation	+	0.5052	50.52%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.6172	61.72%
Acute Oral Toxicity (c)	III	0.4889	48.89%
Estrogen receptor binding	-	0.7873	78.73%
Androgen receptor binding	+	0.5703	57.03%
Thyroid receptor binding	-	0.6387	63.87%
Glucocorticoid receptor binding	-	0.6530	65.30%
Aromatase binding	-	0.6837	68.37%
PPAR gamma	-	0.8857	88.57%
Honey bee toxicity	-	0.8804	88.04%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9625	96.25%

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	96.43%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.93%	98.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	92.15%	93.04%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.70%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.89%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.70%	82.69%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.30%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.68%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.43%	91.11%
CHEMBL5203	P33316	dUTP pyrophosphatase	82.80%	99.18%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.79%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.72%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.68%	96.77%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.51%	93.03%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.43%	85.14%
CHEMBL340	P08684	Cytochrome P450 3A4	80.66%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.36%	95.56%

Plants that contains it

• Acorus calamus

Cross-Links

• PubChem: 85272666
• LOTUS: LTS0138130
• wikiData: Q105156743