1,5-Dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-ol

Details

• Internal ID: da417afa-013f-4037-9c78-757de906e086
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-ol
• SMILES (Canonical): CC1CCC2C1C(C3(CCC2(O3)C)C(C)C)O
• SMILES (Isomeric): CC1CCC2C1C(C3(CCC2(O3)C)C(C)C)O
• InChI: InChI=1S/C15H26O2/c1-9(2)15-8-7-14(4,17-15)11-6-5-10(3)12(11)13(15)16/h9-13,16H,5-8H2,1-4H3
• InChI Key: CXEULTSNAOITBW-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	+	0.9845	98.45%
Caco-2	+	0.7156	71.56%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5967	59.67%
OATP2B1 inhibitior	-	0.8466	84.66%
OATP1B1 inhibitior	+	0.9189	91.89%
OATP1B3 inhibitior	+	0.9317	93.17%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8939	89.39%
P-glycoprotein inhibitior	-	0.9062	90.62%
P-glycoprotein substrate	-	0.8400	84.00%
CYP3A4 substrate	+	0.5644	56.44%
CYP2C9 substrate	-	0.8006	80.06%
CYP2D6 substrate	-	0.6586	65.86%
CYP3A4 inhibition	-	0.8781	87.81%
CYP2C9 inhibition	-	0.8294	82.94%
CYP2C19 inhibition	-	0.7290	72.90%
CYP2D6 inhibition	-	0.9435	94.35%
CYP1A2 inhibition	-	0.6148	61.48%
CYP2C8 inhibition	-	0.8368	83.68%
CYP inhibitory promiscuity	-	0.9506	95.06%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6471	64.71%
Eye corrosion	-	0.9689	96.89%
Eye irritation	-	0.6348	63.48%
Skin irritation	-	0.5721	57.21%
Skin corrosion	-	0.8577	85.77%
Ames mutagenesis	-	0.7683	76.83%
Human Ether-a-go-go-Related Gene inhibition	-	0.5214	52.14%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5658	56.58%
skin sensitisation	-	0.6406	64.06%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.5867	58.67%
Acute Oral Toxicity (c)	III	0.7315	73.15%
Estrogen receptor binding	-	0.7245	72.45%
Androgen receptor binding	-	0.5131	51.31%
Thyroid receptor binding	+	0.5341	53.41%
Glucocorticoid receptor binding	-	0.7053	70.53%
Aromatase binding	-	0.6568	65.68%
PPAR gamma	-	0.7643	76.43%
Honey bee toxicity	-	0.9231	92.31%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.7513	75.13%

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	93.98%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.39%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	92.30%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.70%	91.11%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.24%	93.04%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.76%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.63%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	81.73%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.66%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.62%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.60%	93.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.17%	96.77%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.14%	96.61%

Plants that contains it

• Phyllanthus oxyphyllus

Cross-Links

• PubChem: 72833342
• LOTUS: LTS0227884
• wikiData: Q104971802