[(1S,2S,6S,7S,11S)-1,2,6-trimethyl-8-methylidene-9-oxo-11-tricyclo[5.3.1.02,6]undecanyl] acetate

Details

• Internal ID: ed3014d3-1254-4626-959f-db0d3c40f868
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: [(1S,2S,6S,7S,11S)-1,2,6-trimethyl-8-methylidene-9-oxo-11-tricyclo[5.3.1.02,6]undecanyl] acetate
• InChI: InChI=1S/C17H24O3/c1-10-12(19)9-16(4)14(20-11(2)18)13(10)15(3)7-6-8-17(15,16)5/h13-14H,1,6-9H2,2-5H3/t13-,14-,15-,16+,17-/m0/s1
• InChI Key: FPJFCLWCESSDLX-VIQHNZTISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₃
• Molecular Weight: 276.40 g/mol
• Exact Mass: 276.17254462 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.28
• H-Bond Acceptor: 3
• 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	+	0.9952	99.52%
Caco-2	+	0.7789	77.89%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7101	71.01%
OATP2B1 inhibitior	-	0.8538	85.38%
OATP1B1 inhibitior	+	0.8667	86.67%
OATP1B3 inhibitior	+	0.9031	90.31%
MATE1 inhibitior	+	0.6200	62.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.8815	88.15%
P-glycoprotein inhibitior	-	0.7831	78.31%
P-glycoprotein substrate	-	0.9265	92.65%
CYP3A4 substrate	+	0.5947	59.47%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8876	88.76%
CYP3A4 inhibition	-	0.7766	77.66%
CYP2C9 inhibition	-	0.8441	84.41%
CYP2C19 inhibition	-	0.7040	70.40%
CYP2D6 inhibition	-	0.9562	95.62%
CYP1A2 inhibition	-	0.7910	79.10%
CYP2C8 inhibition	-	0.8585	85.85%
CYP inhibitory promiscuity	-	0.9259	92.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5136	51.36%
Eye corrosion	-	0.9850	98.50%
Eye irritation	+	0.5968	59.68%
Skin irritation	+	0.5948	59.48%
Skin corrosion	-	0.9626	96.26%
Ames mutagenesis	-	0.7923	79.23%
Human Ether-a-go-go-Related Gene inhibition	-	0.5975	59.75%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	+	0.5449	54.49%
skin sensitisation	+	0.4802	48.02%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.5794	57.94%
Acute Oral Toxicity (c)	III	0.7168	71.68%
Estrogen receptor binding	+	0.6037	60.37%
Androgen receptor binding	+	0.6569	65.69%
Thyroid receptor binding	-	0.6191	61.91%
Glucocorticoid receptor binding	-	0.7069	70.69%
Aromatase binding	-	0.5601	56.01%
PPAR gamma	-	0.6659	66.59%
Honey bee toxicity	-	0.8344	83.44%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.6250	62.50%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.80%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.76%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.76%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.62%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.28%	94.45%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.73%	93.04%
CHEMBL340	P08684	Cytochrome P450 3A4	84.10%	91.19%
CHEMBL1937	Q92769	Histone deacetylase 2	84.06%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.48%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.42%	91.07%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.14%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.45%	95.50%

Plants that contains it

• Plagiochila trabeculata

Cross-Links

• PubChem: 10858757
• LOTUS: LTS0162628
• wikiData: Q104999228