(1S,4S,5R,8S,9R,10S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.04,9]undecan-10-ol

Details

• Internal ID: a0ef4a8a-9906-4ded-bad4-5eafc963e39b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1S,4S,5R,8S,9R,10S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.04,9]undecan-10-ol
• InChI: InChI=1S/C15H26O2/c1-9(2)15-8-5-10(3)11-6-7-14(4,17-15)13(16)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11+,12-,13+,14+,15+/m1/s1
• InChI Key: XAAYSDYYZSDWOP-QZOBBIQNSA-N
• Popularity: 2 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: 3.00
• 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	+	0.9918	99.18%
Caco-2	+	0.6704	67.04%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5382	53.82%
OATP2B1 inhibitior	-	0.8460	84.60%
OATP1B1 inhibitior	+	0.9318	93.18%
OATP1B3 inhibitior	+	0.9269	92.69%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.9399	93.99%
P-glycoprotein inhibitior	-	0.9412	94.12%
P-glycoprotein substrate	-	0.8573	85.73%
CYP3A4 substrate	+	0.5296	52.96%
CYP2C9 substrate	-	0.8005	80.05%
CYP2D6 substrate	-	0.6968	69.68%
CYP3A4 inhibition	-	0.8875	88.75%
CYP2C9 inhibition	-	0.7332	73.32%
CYP2C19 inhibition	-	0.5232	52.32%
CYP2D6 inhibition	-	0.9563	95.63%
CYP1A2 inhibition	-	0.5335	53.35%
CYP2C8 inhibition	-	0.9064	90.64%
CYP inhibitory promiscuity	-	0.9014	90.14%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5553	55.53%
Eye corrosion	-	0.9813	98.13%
Eye irritation	-	0.6130	61.30%
Skin irritation	-	0.6051	60.51%
Skin corrosion	-	0.8930	89.30%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5368	53.68%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5147	51.47%
skin sensitisation	-	0.7210	72.10%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.5316	53.16%
Acute Oral Toxicity (c)	III	0.6949	69.49%
Estrogen receptor binding	-	0.5849	58.49%
Androgen receptor binding	+	0.5735	57.35%
Thyroid receptor binding	-	0.5095	50.95%
Glucocorticoid receptor binding	-	0.5147	51.47%
Aromatase binding	-	0.6343	63.43%
PPAR gamma	-	0.7014	70.14%
Honey bee toxicity	-	0.9045	90.45%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9104	91.04%

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	92.77%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.75%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.19%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.84%	97.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	83.89%	95.58%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.48%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	82.19%	90.17%
CHEMBL2581	P07339	Cathepsin D	81.68%	98.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.26%	100.00%

Plants that contains it

• Fabiana imbricata

Cross-Links

• PubChem: 162891417
• LOTUS: LTS0125431
• wikiData: Q105323789