[10-(Acetyloxymethyl)-6,6-dimethyl-2-tricyclo[5.3.1.01,5]undec-9-enyl]methyl acetate

Details

• Internal ID: c1026afd-cfad-4a92-80c9-4f6f7cbf827f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Cedrane and isocedrane sesquiterpenoids
• IUPAC Name: [10-(acetyloxymethyl)-6,6-dimethyl-2-tricyclo[5.3.1.01,5]undec-9-enyl]methyl acetate
• SMILES (Canonical): CC(=O)OCC1CCC2C13CC(C2(C)C)CC=C3COC(=O)C
• SMILES (Isomeric): CC(=O)OCC1CCC2C13CC(C2(C)C)CC=C3COC(=O)C
• InChI: InChI=1S/C19H28O4/c1-12(20)22-10-15-6-5-14-9-19(15)16(11-23-13(2)21)7-8-17(19)18(14,3)4/h6,14,16-17H,5,7-11H2,1-4H3
• InChI Key: DBMBXXXKQPIJEV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₄
• Molecular Weight: 320.40 g/mol
• Exact Mass: 320.19875937 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.50
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9869	98.69%
Caco-2	+	0.6058	60.58%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6648	66.48%
OATP2B1 inhibitior	-	0.8611	86.11%
OATP1B1 inhibitior	+	0.9403	94.03%
OATP1B3 inhibitior	+	0.8981	89.81%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.4838	48.38%
P-glycoprotein inhibitior	-	0.5973	59.73%
P-glycoprotein substrate	-	0.8244	82.44%
CYP3A4 substrate	+	0.5970	59.70%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8507	85.07%
CYP3A4 inhibition	-	0.9259	92.59%
CYP2C9 inhibition	-	0.7078	70.78%
CYP2C19 inhibition	-	0.7122	71.22%
CYP2D6 inhibition	-	0.8886	88.86%
CYP1A2 inhibition	-	0.7976	79.76%
CYP2C8 inhibition	-	0.6496	64.96%
CYP inhibitory promiscuity	-	0.7361	73.61%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6028	60.28%
Eye corrosion	-	0.9481	94.81%
Eye irritation	-	0.7768	77.68%
Skin irritation	-	0.6661	66.61%
Skin corrosion	-	0.9793	97.93%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4449	44.49%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	+	0.5216	52.16%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.5778	57.78%
Acute Oral Toxicity (c)	III	0.6937	69.37%
Estrogen receptor binding	+	0.6847	68.47%
Androgen receptor binding	-	0.6312	63.12%
Thyroid receptor binding	-	0.5309	53.09%
Glucocorticoid receptor binding	+	0.6490	64.90%
Aromatase binding	-	0.5236	52.36%
PPAR gamma	-	0.6111	61.11%
Honey bee toxicity	-	0.8434	84.34%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5150	51.50%
Fish aquatic toxicity	+	1.0000	100.00%

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	97.88%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.78%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.91%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.45%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.58%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	84.67%	91.19%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.01%	96.95%
CHEMBL226	P30542	Adenosine A1 receptor	81.28%	95.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.61%	95.89%

Plants that contains it

• Jungia stuebelii

Cross-Links

• PubChem: 14166755
• LOTUS: LTS0152592
• wikiData: Q104974546