5-Hydroxy-3,8-dimethyl-5-propan-2-yl-1,4a,6,7,8,8a-hexahydronaphthalen-2-one

Details

• Internal ID: 8d041d82-1c01-4b6e-9e17-42a337303d5d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 5-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4a,6,7,8,8a-hexahydronaphthalen-2-one
• InChI: InChI=1S/C15H24O2/c1-9(2)15(17)6-5-10(3)12-8-14(16)11(4)7-13(12)15/h7,9-10,12-13,17H,5-6,8H2,1-4H3
• InChI Key: DPIHWKGKQBZIAZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.95
• H-Bond Acceptor: 2
• 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	+	1.0000	100.00%
Caco-2	+	0.8073	80.73%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7653	76.53%
OATP2B1 inhibitior	-	0.8483	84.83%
OATP1B1 inhibitior	+	0.9229	92.29%
OATP1B3 inhibitior	+	0.9655	96.55%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.6250	62.50%
BSEP inhibitior	-	0.9136	91.36%
P-glycoprotein inhibitior	-	0.9359	93.59%
P-glycoprotein substrate	-	0.7737	77.37%
CYP3A4 substrate	+	0.5288	52.88%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8829	88.29%
CYP3A4 inhibition	-	0.7906	79.06%
CYP2C9 inhibition	-	0.8491	84.91%
CYP2C19 inhibition	-	0.6579	65.79%
CYP2D6 inhibition	-	0.9498	94.98%
CYP1A2 inhibition	-	0.8753	87.53%
CYP2C8 inhibition	-	0.9464	94.64%
CYP inhibitory promiscuity	-	0.8704	87.04%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5480	54.80%
Eye corrosion	-	0.9927	99.27%
Eye irritation	-	0.7586	75.86%
Skin irritation	+	0.6571	65.71%
Skin corrosion	-	0.9724	97.24%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5796	57.96%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.7711	77.11%
skin sensitisation	+	0.6587	65.87%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.7477	74.77%
Acute Oral Toxicity (c)	III	0.8450	84.50%
Estrogen receptor binding	-	0.6181	61.81%
Androgen receptor binding	-	0.5366	53.66%
Thyroid receptor binding	-	0.5800	58.00%
Glucocorticoid receptor binding	-	0.6615	66.15%
Aromatase binding	-	0.7633	76.33%
PPAR gamma	-	0.7741	77.41%
Honey bee toxicity	-	0.8815	88.15%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9867	98.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.05%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	93.78%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.83%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.64%	97.25%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	91.31%	94.80%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.78%	96.09%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	90.66%	86.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.44%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.45%	99.23%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.82%	93.04%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.20%	90.08%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.65%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.21%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.95%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.36%	90.71%

Plants that contains it

• Artemisia chamaemelifolia

Cross-Links

• PubChem: 163027510
• LOTUS: LTS0060060
• wikiData: Q104986522