4-(2-Hydroxypropan-2-yl)-1,6-dimethyl-2,3,4,4a,7,8-hexahydronaphthalene-1,8a-diol

Details

• Internal ID: 2f36cb81-a03a-4baf-ab2f-f99cc14ef8d9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 4-(2-hydroxypropan-2-yl)-1,6-dimethyl-2,3,4,4a,7,8-hexahydronaphthalene-1,8a-diol
• SMILES (Canonical): CC1=CC2C(CCC(C2(CC1)O)(C)O)C(C)(C)O
• SMILES (Isomeric): CC1=CC2C(CCC(C2(CC1)O)(C)O)C(C)(C)O
• InChI: InChI=1S/C15H26O3/c1-10-5-8-15(18)12(9-10)11(13(2,3)16)6-7-14(15,4)17/h9,11-12,16-18H,5-8H2,1-4H3
• InChI Key: PRYKAJKABQFKOJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 2.01
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9939	99.39%
Caco-2	+	0.7472	74.72%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7148	71.48%
OATP2B1 inhibitior	-	0.8482	84.82%
OATP1B1 inhibitior	+	0.9408	94.08%
OATP1B3 inhibitior	+	0.9683	96.83%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.8286	82.86%
P-glycoprotein inhibitior	-	0.9557	95.57%
P-glycoprotein substrate	-	0.8585	85.85%
CYP3A4 substrate	+	0.5597	55.97%
CYP2C9 substrate	-	0.5618	56.18%
CYP2D6 substrate	-	0.7483	74.83%
CYP3A4 inhibition	-	0.7743	77.43%
CYP2C9 inhibition	-	0.8776	87.76%
CYP2C19 inhibition	-	0.7502	75.02%
CYP2D6 inhibition	-	0.9460	94.60%
CYP1A2 inhibition	-	0.8895	88.95%
CYP2C8 inhibition	-	0.7371	73.71%
CYP inhibitory promiscuity	-	0.8840	88.40%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6259	62.59%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.8092	80.92%
Skin irritation	+	0.5321	53.21%
Skin corrosion	-	0.9480	94.80%
Ames mutagenesis	-	0.8570	85.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6561	65.61%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5609	56.09%
skin sensitisation	+	0.5215	52.15%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.7498	74.98%
Acute Oral Toxicity (c)	III	0.6547	65.47%
Estrogen receptor binding	-	0.5331	53.31%
Androgen receptor binding	+	0.5921	59.21%
Thyroid receptor binding	-	0.5183	51.83%
Glucocorticoid receptor binding	-	0.5463	54.63%
Aromatase binding	-	0.6011	60.11%
PPAR gamma	-	0.7765	77.65%
Honey bee toxicity	-	0.8212	82.12%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9861	98.61%

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	94.96%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.42%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	90.46%	83.82%
CHEMBL1871	P10275	Androgen Receptor	88.09%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.25%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.02%	96.09%
CHEMBL259	P32245	Melanocortin receptor 4	85.82%	95.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.10%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.88%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.09%	92.94%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.47%	90.93%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.01%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	80.38%	97.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163020007
• LOTUS: LTS0215983
• wikiData: Q105214015