8-Hydroxy-3-(hydroxymethyl)-8-methyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one

Details

• Internal ID: 94ecdfaa-4075-4f8a-842b-c736fe71ed69
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 8-hydroxy-3-(hydroxymethyl)-8-methyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
• InChI: InChI=1S/C15H24O3/c1-9(2)11-4-5-15(3,18)13-7-14(17)10(8-16)6-12(11)13/h6,9,11-13,16,18H,4-5,7-8H2,1-3H3
• InChI Key: DMNVFCJXYDJOBT-UHFFFAOYSA-N
• Popularity: 3 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): 57.50 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.93
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	+	0.8496	84.96%
Blood Brain Barrier	+	0.6885	68.85%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8072	80.72%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.8963	89.63%
OATP1B3 inhibitior	+	0.9401	94.01%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.5693	56.93%
BSEP inhibitior	-	0.8945	89.45%
P-glycoprotein inhibitior	-	0.9096	90.96%
P-glycoprotein substrate	-	0.8141	81.41%
CYP3A4 substrate	+	0.5556	55.56%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8892	88.92%
CYP3A4 inhibition	-	0.7386	73.86%
CYP2C9 inhibition	-	0.7754	77.54%
CYP2C19 inhibition	-	0.8513	85.13%
CYP2D6 inhibition	-	0.9370	93.70%
CYP1A2 inhibition	-	0.8447	84.47%
CYP2C8 inhibition	-	0.9424	94.24%
CYP inhibitory promiscuity	-	0.8280	82.80%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5914	59.14%
Eye corrosion	-	0.9931	99.31%
Eye irritation	-	0.7265	72.65%
Skin irritation	-	0.6079	60.79%
Skin corrosion	-	0.9730	97.30%
Ames mutagenesis	-	0.6970	69.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.7070	70.70%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.7163	71.63%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.6451	64.51%
Acute Oral Toxicity (c)	III	0.6873	68.73%
Estrogen receptor binding	-	0.6952	69.52%
Androgen receptor binding	-	0.5374	53.74%
Thyroid receptor binding	+	0.6362	63.62%
Glucocorticoid receptor binding	+	0.6635	66.35%
Aromatase binding	-	0.7707	77.07%
PPAR gamma	-	0.7298	72.98%
Honey bee toxicity	-	0.9014	90.14%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9792	97.92%

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	97.65%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.56%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.07%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.31%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	94.25%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.09%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.58%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	88.35%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.76%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.99%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.30%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	83.86%	95.93%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.40%	82.69%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.97%	90.71%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.44%	96.61%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.19%	90.08%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163012467
• LOTUS: LTS0002920
• wikiData: Q103818520