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

Details

• Internal ID: a647e202-b613-4d2d-8f25-f0e42d8c8196
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 1-(2-hydroxypropan-2-yl)-4,7-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol
• SMILES (Canonical): CC1CCC(C2C1(CCC(=C2)C)O)C(C)(C)O
• SMILES (Isomeric): CC1CCC(C2C1(CCC(=C2)C)O)C(C)(C)O
• InChI: InChI=1S/C15H26O2/c1-10-7-8-15(17)11(2)5-6-12(13(15)9-10)14(3,4)16/h9,11-13,16-17H,5-8H2,1-4H3
• InChI Key: VGRWYWYZXQMAGQ-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: 2.10
• Atomic LogP (AlogP): 2.89
• 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	+	0.8377	83.77%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5984	59.84%
OATP2B1 inhibitior	-	0.8496	84.96%
OATP1B1 inhibitior	+	0.9430	94.30%
OATP1B3 inhibitior	+	0.9621	96.21%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.8643	86.43%
P-glycoprotein inhibitior	-	0.9398	93.98%
P-glycoprotein substrate	-	0.8166	81.66%
CYP3A4 substrate	+	0.5444	54.44%
CYP2C9 substrate	-	0.5471	54.71%
CYP2D6 substrate	-	0.7267	72.67%
CYP3A4 inhibition	-	0.7686	76.86%
CYP2C9 inhibition	-	0.9021	90.21%
CYP2C19 inhibition	-	0.7539	75.39%
CYP2D6 inhibition	-	0.9429	94.29%
CYP1A2 inhibition	-	0.8090	80.90%
CYP2C8 inhibition	-	0.8451	84.51%
CYP inhibitory promiscuity	-	0.7373	73.73%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5829	58.29%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.6371	63.71%
Skin irritation	+	0.5432	54.32%
Skin corrosion	-	0.9670	96.70%
Ames mutagenesis	-	0.8370	83.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5704	57.04%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.5035	50.35%
skin sensitisation	+	0.6694	66.94%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.8612	86.12%
Acute Oral Toxicity (c)	III	0.8378	83.78%
Estrogen receptor binding	-	0.7835	78.35%
Androgen receptor binding	-	0.5749	57.49%
Thyroid receptor binding	+	0.5679	56.79%
Glucocorticoid receptor binding	-	0.6097	60.97%
Aromatase binding	-	0.6954	69.54%
PPAR gamma	-	0.8330	83.30%
Honey bee toxicity	-	0.8996	89.96%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9832	98.32%

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	97.91%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.46%	91.11%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	88.65%	90.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.58%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.48%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.88%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.55%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.50%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	81.88%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.40%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.27%	93.04%
CHEMBL1871	P10275	Androgen Receptor	80.25%	96.43%

Plants that contains it

• Schisandra pubescens

Cross-Links

• PubChem: 162917525
• LOTUS: LTS0268436
• wikiData: Q105285993