2,8-Dimethyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecan-8-ol

Details

• Internal ID: f7db7816-4336-4231-a06f-bbf8243acdc6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2,8-dimethyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecan-8-ol
• SMILES (Canonical): CC(C)C1CCC2(C1C3C(CCC2O3)(C)O)C
• SMILES (Isomeric): CC(C)C1CCC2(C1C3C(CCC2O3)(C)O)C
• InChI: InChI=1S/C15H26O2/c1-9(2)10-5-7-14(3)11-6-8-15(4,16)13(17-11)12(10)14/h9-13,16H,5-8H2,1-4H3
• InChI Key: YEBFCABPNPSILV-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): 29.50 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.99
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9932	99.32%
Caco-2	+	0.7061	70.61%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.4853	48.53%
OATP2B1 inhibitior	-	0.8492	84.92%
OATP1B1 inhibitior	+	0.9394	93.94%
OATP1B3 inhibitior	+	0.9279	92.79%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9364	93.64%
P-glycoprotein inhibitior	-	0.8941	89.41%
P-glycoprotein substrate	-	0.8552	85.52%
CYP3A4 substrate	+	0.5733	57.33%
CYP2C9 substrate	-	0.5716	57.16%
CYP2D6 substrate	-	0.7242	72.42%
CYP3A4 inhibition	-	0.9288	92.88%
CYP2C9 inhibition	-	0.8478	84.78%
CYP2C19 inhibition	-	0.7620	76.20%
CYP2D6 inhibition	-	0.9394	93.94%
CYP1A2 inhibition	-	0.7256	72.56%
CYP2C8 inhibition	-	0.9285	92.85%
CYP inhibitory promiscuity	-	0.9797	97.97%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6691	66.91%
Eye corrosion	-	0.9565	95.65%
Eye irritation	+	0.5261	52.61%
Skin irritation	-	0.6306	63.06%
Skin corrosion	-	0.8997	89.97%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5610	56.10%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5462	54.62%
skin sensitisation	-	0.5818	58.18%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.5860	58.60%
Acute Oral Toxicity (c)	III	0.7454	74.54%
Estrogen receptor binding	-	0.5256	52.56%
Androgen receptor binding	-	0.5074	50.74%
Thyroid receptor binding	+	0.6362	63.62%
Glucocorticoid receptor binding	-	0.5731	57.31%
Aromatase binding	-	0.6376	63.76%
PPAR gamma	-	0.7414	74.14%
Honey bee toxicity	-	0.8950	89.50%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	-	0.5111	51.11%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.69%	96.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.69%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.53%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.92%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.75%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.24%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.44%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.01%	96.21%
CHEMBL226	P30542	Adenosine A1 receptor	81.45%	95.93%
CHEMBL1937	Q92769	Histone deacetylase 2	80.97%	94.75%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.59%	97.47%

Plants that contains it

• Homalomena aromatica
• Thymus camphoratus

Cross-Links

• PubChem: 162899174
• LOTUS: LTS0198928
• wikiData: Q105347133