2-(Hydroxymethyl)-2,4,8-trimethyltricyclo[5.3.1.04,11]undecan-11-ol

Details

• Internal ID: d52aa958-a925-436c-83e4-5099059f21b4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-(hydroxymethyl)-2,4,8-trimethyltricyclo[5.3.1.04,11]undecan-11-ol
• SMILES (Canonical): CC1CCC2C(CC3(C2(C1CC3)O)C)(C)CO
• SMILES (Isomeric): CC1CCC2C(CC3(C2(C1CC3)O)C)(C)CO
• InChI: InChI=1S/C15H26O2/c1-10-4-5-12-13(2,9-16)8-14(3)7-6-11(10)15(12,14)17/h10-12,16-17H,4-9H2,1-3H3
• InChI Key: IXPRLIUGGYJMBP-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: 2.60
• Atomic LogP (AlogP): 2.58
• 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	+	0.9930	99.30%
Caco-2	+	0.7595	75.95%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Lysosomes	0.5167	51.67%
OATP2B1 inhibitior	-	0.8458	84.58%
OATP1B1 inhibitior	+	0.8735	87.35%
OATP1B3 inhibitior	+	0.8794	87.94%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.7669	76.69%
P-glycoprotein inhibitior	-	0.9348	93.48%
P-glycoprotein substrate	-	0.8674	86.74%
CYP3A4 substrate	+	0.6015	60.15%
CYP2C9 substrate	-	0.5733	57.33%
CYP2D6 substrate	-	0.7555	75.55%
CYP3A4 inhibition	-	0.7453	74.53%
CYP2C9 inhibition	-	0.6637	66.37%
CYP2C19 inhibition	-	0.8322	83.22%
CYP2D6 inhibition	-	0.9432	94.32%
CYP1A2 inhibition	+	0.6170	61.70%
CYP2C8 inhibition	-	0.6687	66.87%
CYP inhibitory promiscuity	-	0.8042	80.42%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6782	67.82%
Eye corrosion	-	0.9584	95.84%
Eye irritation	-	0.5344	53.44%
Skin irritation	-	0.7278	72.78%
Skin corrosion	-	0.9670	96.70%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5700	57.00%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.6351	63.51%
skin sensitisation	-	0.6138	61.38%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.8422	84.22%
Acute Oral Toxicity (c)	III	0.7601	76.01%
Estrogen receptor binding	-	0.6361	63.61%
Androgen receptor binding	+	0.6373	63.73%
Thyroid receptor binding	-	0.6005	60.05%
Glucocorticoid receptor binding	-	0.6902	69.02%
Aromatase binding	-	0.4920	49.20%
PPAR gamma	-	0.7474	74.74%
Honey bee toxicity	-	0.9159	91.59%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9137	91.37%

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	96.48%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.40%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.44%	97.09%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	83.75%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.27%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.99%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.13%	95.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.76%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.45%	100.00%
CHEMBL2581	P07339	Cathepsin D	81.17%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.08%	92.94%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.99%	91.03%
CHEMBL4040	P28482	MAP kinase ERK2	80.12%	83.82%
CHEMBL226	P30542	Adenosine A1 receptor	80.00%	95.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163044799
• LOTUS: LTS0096933
• wikiData: Q105122372