(7-Methyl-4-prop-1-en-2-yl-12-oxatricyclo[5.3.2.01,6]dodecan-10-yl) acetate

Details

• Internal ID: 12a7dd6a-d558-45a2-a34d-2272a6185ddd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (7-methyl-4-prop-1-en-2-yl-12-oxatricyclo[5.3.2.01,6]dodecan-10-yl) acetate
• SMILES (Canonical): CC(=C)C1CCC23COC(C2C1)(CCC3OC(=O)C)C
• SMILES (Isomeric): CC(=C)C1CCC23COC(C2C1)(CCC3OC(=O)C)C
• InChI: InChI=1S/C17H26O3/c1-11(2)13-5-8-17-10-19-16(4,14(17)9-13)7-6-15(17)20-12(3)18/h13-15H,1,5-10H2,2-4H3
• InChI Key: QVBFDULLKVTVCQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₃
• Molecular Weight: 278.40 g/mol
• Exact Mass: 278.18819469 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.48
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	+	0.8298	82.98%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5806	58.06%
OATP2B1 inhibitior	-	0.8555	85.55%
OATP1B1 inhibitior	+	0.9212	92.12%
OATP1B3 inhibitior	+	0.9294	92.94%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	-	0.8267	82.67%
P-glycoprotein inhibitior	-	0.8379	83.79%
P-glycoprotein substrate	-	0.8547	85.47%
CYP3A4 substrate	+	0.6199	61.99%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8506	85.06%
CYP3A4 inhibition	-	0.8083	80.83%
CYP2C9 inhibition	-	0.6685	66.85%
CYP2C19 inhibition	+	0.5121	51.21%
CYP2D6 inhibition	-	0.9260	92.60%
CYP1A2 inhibition	-	0.5252	52.52%
CYP2C8 inhibition	-	0.7289	72.89%
CYP inhibitory promiscuity	-	0.7742	77.42%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5386	53.86%
Eye corrosion	-	0.9776	97.76%
Eye irritation	-	0.5728	57.28%
Skin irritation	-	0.6638	66.38%
Skin corrosion	-	0.9523	95.23%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5064	50.64%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.5052	50.52%
skin sensitisation	-	0.7223	72.23%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.7381	73.81%
Acute Oral Toxicity (c)	III	0.5540	55.40%
Estrogen receptor binding	+	0.7312	73.12%
Androgen receptor binding	-	0.5529	55.29%
Thyroid receptor binding	-	0.5447	54.47%
Glucocorticoid receptor binding	+	0.7130	71.30%
Aromatase binding	-	0.5181	51.81%
PPAR gamma	-	0.5099	50.99%
Honey bee toxicity	-	0.6634	66.34%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6055	60.55%
Fish aquatic toxicity	+	0.9948	99.48%

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	95.58%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.83%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.81%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	91.26%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.86%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.18%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.07%	82.69%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.85%	96.95%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.59%	89.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.56%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.41%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	82.81%	95.38%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.14%	92.62%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.57%	89.05%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.06%	89.00%

Plants that contains it

• Polyachyrus sphaerocephalus

Cross-Links

• PubChem: 14890312
• LOTUS: LTS0224948
• wikiData: Q105228539