2,8-Dimethyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane-1,5,8-triol

Details

• Internal ID: 796d4ad5-6921-4248-9620-15f13ff9e5d9
• 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]undecane-1,5,8-triol
• InChI: InChI=1S/C15H26O4/c1-9(2)14(17)7-5-12(3)10(14)11-13(4,16)6-8-15(12,18)19-11/h9-11,16-18H,5-8H2,1-4H3
• InChI Key: QIZBQMPKQGHLOH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₄
• Molecular Weight: 270.36 g/mol
• Exact Mass: 270.18310931 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.42
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9334	93.34%
Caco-2	+	0.4901	49.01%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5888	58.88%
OATP2B1 inhibitior	-	0.8494	84.94%
OATP1B1 inhibitior	+	0.9393	93.93%
OATP1B3 inhibitior	+	0.9018	90.18%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7821	78.21%
BSEP inhibitior	-	0.9054	90.54%
P-glycoprotein inhibitior	-	0.8992	89.92%
P-glycoprotein substrate	-	0.8598	85.98%
CYP3A4 substrate	+	0.5171	51.71%
CYP2C9 substrate	-	0.5824	58.24%
CYP2D6 substrate	-	0.7927	79.27%
CYP3A4 inhibition	-	0.9057	90.57%
CYP2C9 inhibition	-	0.8643	86.43%
CYP2C19 inhibition	-	0.8052	80.52%
CYP2D6 inhibition	-	0.9603	96.03%
CYP1A2 inhibition	-	0.6376	63.76%
CYP2C8 inhibition	-	0.9039	90.39%
CYP inhibitory promiscuity	-	0.9791	97.91%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6501	65.01%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.5272	52.72%
Skin irritation	-	0.5541	55.41%
Skin corrosion	-	0.8753	87.53%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5892	58.92%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5928	59.28%
skin sensitisation	-	0.8286	82.86%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.5434	54.34%
Acute Oral Toxicity (c)	III	0.3638	36.38%
Estrogen receptor binding	+	0.5474	54.74%
Androgen receptor binding	+	0.5765	57.65%
Thyroid receptor binding	+	0.5922	59.22%
Glucocorticoid receptor binding	-	0.6764	67.64%
Aromatase binding	+	0.5576	55.76%
PPAR gamma	-	0.6783	67.83%
Honey bee toxicity	-	0.8923	89.23%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.8713	87.13%

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	92.18%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.64%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.94%	91.11%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.87%	89.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.62%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	80.73%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.69%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	80.50%	94.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.10%	85.14%

Plants that contains it

• Teucrium ramosissimum

Cross-Links

• PubChem: 75038096
• LOTUS: LTS0204426
• wikiData: Q105222489