(2,6,7-Trimethyl-10-methylidene-8-tricyclo[5.3.1.02,6]undecanyl) acetate

Details

• Internal ID: da990f46-6d2c-483b-ad91-988aa576b7e4
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: (2,6,7-trimethyl-10-methylidene-8-tricyclo[5.3.1.02,6]undecanyl) acetate
• SMILES (Canonical): CC(=O)OC1CC(=C)C2CC1(C3(C2(CCC3)C)C)C
• SMILES (Isomeric): CC(=O)OC1CC(=C)C2CC1(C3(C2(CCC3)C)C)C
• InChI: InChI=1S/C17H26O2/c1-11-9-14(19-12(2)18)16(4)10-13(11)15(3)7-6-8-17(15,16)5/h13-14H,1,6-10H2,2-5H3
• InChI Key: JOGWSWZSQXEHIQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₂
• Molecular Weight: 262.40 g/mol
• Exact Mass: 262.193280068 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.10
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9969	99.69%
Caco-2	+	0.8269	82.69%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5351	53.51%
OATP2B1 inhibitior	-	0.8531	85.31%
OATP1B1 inhibitior	+	0.8437	84.37%
OATP1B3 inhibitior	+	0.8605	86.05%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9062	90.62%
P-glycoprotein inhibitior	-	0.8203	82.03%
P-glycoprotein substrate	-	0.9133	91.33%
CYP3A4 substrate	+	0.5974	59.74%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8603	86.03%
CYP3A4 inhibition	-	0.7521	75.21%
CYP2C9 inhibition	-	0.8943	89.43%
CYP2C19 inhibition	-	0.5154	51.54%
CYP2D6 inhibition	-	0.9526	95.26%
CYP1A2 inhibition	-	0.6793	67.93%
CYP2C8 inhibition	-	0.8222	82.22%
CYP inhibitory promiscuity	-	0.9085	90.85%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.4886	48.86%
Eye corrosion	-	0.9783	97.83%
Eye irritation	-	0.5689	56.89%
Skin irritation	+	0.6349	63.49%
Skin corrosion	-	0.9810	98.10%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5349	53.49%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	+	0.6155	61.55%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.5584	55.84%
Acute Oral Toxicity (c)	III	0.8250	82.50%
Estrogen receptor binding	+	0.7029	70.29%
Androgen receptor binding	+	0.6654	66.54%
Thyroid receptor binding	-	0.5928	59.28%
Glucocorticoid receptor binding	-	0.5581	55.81%
Aromatase binding	+	0.6903	69.03%
PPAR gamma	-	0.5534	55.34%
Honey bee toxicity	-	0.7477	74.77%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5150	51.50%
Fish aquatic toxicity	+	0.9959	99.59%

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	96.57%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.51%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.05%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.42%	85.14%
CHEMBL340	P08684	Cytochrome P450 3A4	88.24%	91.19%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.40%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.65%	95.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.89%	95.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.05%	95.50%

Plants that contains it

• Marsupella emarginata

Cross-Links

• PubChem: 162874674
• LOTUS: LTS0003822
• wikiData: Q105132329