1-Methyl-7-methylidene-4-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undecane-2,6-diol

Details

• Internal ID: 71db0d0a-ee23-4f86-91ef-87c230d14355
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 1-methyl-7-methylidene-4-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undecane-2,6-diol
• InChI: InChI=1S/C15H24O3/c1-9(2)11-7-12(16)10(3)5-6-14-15(4,18-14)13(17)8-11/h11-14,16-17H,1,3,5-8H2,2,4H3
• InChI Key: KLUFPULKIXIIJU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 53.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.19
• H-Bond Acceptor: 3
• 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	+	0.9817	98.17%
Caco-2	+	0.5178	51.78%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4871	48.71%
OATP2B1 inhibitior	-	0.8513	85.13%
OATP1B1 inhibitior	+	0.9344	93.44%
OATP1B3 inhibitior	+	0.9670	96.70%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6069	60.69%
BSEP inhibitior	-	0.9264	92.64%
P-glycoprotein inhibitior	-	0.9402	94.02%
P-glycoprotein substrate	-	0.7652	76.52%
CYP3A4 substrate	+	0.5785	57.85%
CYP2C9 substrate	-	0.6219	62.19%
CYP2D6 substrate	-	0.6974	69.74%
CYP3A4 inhibition	-	0.8328	83.28%
CYP2C9 inhibition	-	0.7697	76.97%
CYP2C19 inhibition	-	0.6807	68.07%
CYP2D6 inhibition	-	0.9213	92.13%
CYP1A2 inhibition	-	0.5182	51.82%
CYP2C8 inhibition	-	0.7174	71.74%
CYP inhibitory promiscuity	-	0.9329	93.29%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5563	55.63%
Eye corrosion	-	0.9757	97.57%
Eye irritation	-	0.6912	69.12%
Skin irritation	-	0.5734	57.34%
Skin corrosion	-	0.9089	90.89%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4221	42.21%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.6365	63.65%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.6879	68.79%
Acute Oral Toxicity (c)	III	0.5060	50.60%
Estrogen receptor binding	+	0.6160	61.60%
Androgen receptor binding	-	0.6787	67.87%
Thyroid receptor binding	-	0.5648	56.48%
Glucocorticoid receptor binding	+	0.6115	61.15%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.7227	72.27%
Honey bee toxicity	-	0.8690	86.90%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.8461	84.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.80%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.76%	85.14%
CHEMBL226	P30542	Adenosine A1 receptor	88.28%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.28%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.24%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.08%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.65%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	84.36%	91.49%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.32%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.68%	92.94%
CHEMBL221	P23219	Cyclooxygenase-1	83.61%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.58%	95.89%
CHEMBL1871	P10275	Androgen Receptor	82.09%	96.43%
CHEMBL4040	P28482	MAP kinase ERK2	81.49%	83.82%

Plants that contains it

• Achillea ageratum

Cross-Links

• PubChem: 162884446
• LOTUS: LTS0192536
• wikiData: Q105142820