6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-ol

Details

• Internal ID: 7e5a016e-5415-4f29-8e5a-c43e8ddc8a9c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: 6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-ol
• InChI: InChI=1S/C15H26O2/c1-10-5-6-13(16)15(4)8-7-11(9-12(10)15)14(2,3)17/h11,13,16-17H,5-9H2,1-4H3
• InChI Key: ODLSRDICGYLIRN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 3.03
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• 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	+	0.7872	78.72%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6471	64.71%
OATP2B1 inhibitior	-	0.8467	84.67%
OATP1B1 inhibitior	+	0.9128	91.28%
OATP1B3 inhibitior	+	0.9785	97.85%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.7006	70.06%
P-glycoprotein inhibitior	-	0.8858	88.58%
P-glycoprotein substrate	-	0.9017	90.17%
CYP3A4 substrate	+	0.5726	57.26%
CYP2C9 substrate	-	0.5811	58.11%
CYP2D6 substrate	-	0.7340	73.40%
CYP3A4 inhibition	-	0.8447	84.47%
CYP2C9 inhibition	-	0.8956	89.56%
CYP2C19 inhibition	-	0.7488	74.88%
CYP2D6 inhibition	-	0.9329	93.29%
CYP1A2 inhibition	-	0.8284	82.84%
CYP2C8 inhibition	-	0.6810	68.10%
CYP inhibitory promiscuity	-	0.7366	73.66%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5728	57.28%
Eye corrosion	-	0.9901	99.01%
Eye irritation	+	0.5406	54.06%
Skin irritation	+	0.5288	52.88%
Skin corrosion	-	0.9638	96.38%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6377	63.77%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.5064	50.64%
skin sensitisation	+	0.6026	60.26%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.6725	67.25%
Acute Oral Toxicity (c)	III	0.8426	84.26%
Estrogen receptor binding	-	0.7310	73.10%
Androgen receptor binding	-	0.6275	62.75%
Thyroid receptor binding	-	0.5135	51.35%
Glucocorticoid receptor binding	-	0.6025	60.25%
Aromatase binding	-	0.7257	72.57%
PPAR gamma	-	0.7557	75.57%
Honey bee toxicity	-	0.8959	89.59%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.9849	98.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1871	P10275	Androgen Receptor	94.76%	96.43%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.71%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.48%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.89%	100.00%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	88.71%	92.95%
CHEMBL2581	P07339	Cathepsin D	88.46%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	87.11%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.41%	95.89%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.25%	90.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.05%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.78%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.76%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.33%	95.56%
CHEMBL1902	P62942	FK506-binding protein 1A	80.28%	97.05%
CHEMBL1977	P11473	Vitamin D receptor	80.02%	99.43%

Plants that contains it

• Cryptomeria japonica

Cross-Links

• PubChem: 72815035
• LOTUS: LTS0264796
• wikiData: Q105189908