(1R,2R,5S,7R,8R,10R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecane-8,10-diol

Details

• Internal ID: ed584f81-124c-4a4c-aa08-09a58bb9830c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Cedrane and isocedrane sesquiterpenoids
• IUPAC Name: (1R,2R,5S,7R,8R,10R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecane-8,10-diol
• SMILES (Canonical): CC1CCC2C13CC(C2(C)C)C(CC3O)(C)O
• SMILES (Isomeric): C[C@@H]1CC[C@@H]2[C@@]13C[C@H](C2(C)C)[C@](C[C@H]3O)(C)O
• InChI: InChI=1S/C15H26O2/c1-9-5-6-10-13(2,3)11-7-15(9,10)12(16)8-14(11,4)17/h9-12,16-17H,5-8H2,1-4H3/t9-,10+,11-,12-,14-,15-/m1/s1
• InChI Key: SWFQSMGZEMSQMJ-JCJKHTMNSA-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: 2.90
• Atomic LogP (AlogP): 2.58
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9902	99.02%
Caco-2	-	0.5263	52.63%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Lysosomes	0.6443	64.43%
OATP2B1 inhibitior	-	0.8468	84.68%
OATP1B1 inhibitior	+	0.9623	96.23%
OATP1B3 inhibitior	+	0.9484	94.84%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9260	92.60%
P-glycoprotein inhibitior	-	0.9456	94.56%
P-glycoprotein substrate	-	0.8267	82.67%
CYP3A4 substrate	+	0.5058	50.58%
CYP2C9 substrate	+	0.6107	61.07%
CYP2D6 substrate	-	0.7341	73.41%
CYP3A4 inhibition	-	0.9405	94.05%
CYP2C9 inhibition	-	0.6475	64.75%
CYP2C19 inhibition	-	0.7806	78.06%
CYP2D6 inhibition	-	0.9518	95.18%
CYP1A2 inhibition	+	0.5541	55.41%
CYP2C8 inhibition	-	0.9346	93.46%
CYP inhibitory promiscuity	-	0.9326	93.26%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.6391	63.91%
Eye corrosion	-	0.9553	95.53%
Eye irritation	+	0.7994	79.94%
Skin irritation	+	0.5381	53.81%
Skin corrosion	-	0.9134	91.34%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6351	63.51%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.6301	63.01%
skin sensitisation	-	0.5502	55.02%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.6612	66.12%
Acute Oral Toxicity (c)	III	0.6799	67.99%
Estrogen receptor binding	-	0.5542	55.42%
Androgen receptor binding	-	0.6567	65.67%
Thyroid receptor binding	+	0.5431	54.31%
Glucocorticoid receptor binding	-	0.5889	58.89%
Aromatase binding	-	0.6228	62.28%
PPAR gamma	-	0.7195	71.95%
Honey bee toxicity	-	0.8852	88.52%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.7942	79.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.51%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.61%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.61%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.91%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.63%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.51%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	82.63%	97.79%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.59%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.33%	95.89%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.13%	90.24%
CHEMBL2581	P07339	Cathepsin D	80.36%	98.95%

Plants that contains it

• Juniperus excelsa

Cross-Links

• PubChem: 162848545
• LOTUS: LTS0028736
• wikiData: Q105262628