[(1S,2S,6S,7S,11S)-8-(hydroxymethyl)-1,2,6-trimethyl-11-tricyclo[5.3.1.02,6]undec-8-enyl] acetate

Details

• Internal ID: 72f946f6-bab7-4a3c-996e-d8ff6ee802ba
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: [(1S,2S,6S,7S,11S)-8-(hydroxymethyl)-1,2,6-trimethyl-11-tricyclo[5.3.1.02,6]undec-8-enyl] acetate
• SMILES (Canonical): CC(=O)OC1C2C(=CCC1(C3(C2(CCC3)C)C)C)CO
• SMILES (Isomeric): CC(=O)O[C@H]1[C@@H]2C(=CC[C@]1([C@@]3([C@]2(CCC3)C)C)C)CO
• InChI: InChI=1S/C17H26O3/c1-11(19)20-14-13-12(10-18)6-9-16(14,3)17(4)8-5-7-15(13,17)2/h6,13-14,18H,5,7-10H2,1-4H3/t13-,14-,15-,16+,17-/m0/s1
• InChI Key: UMDDYZUNWWFMAF-VIQHNZTISA-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): 46.50 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.07
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9922	99.22%
Caco-2	+	0.8357	83.57%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6886	68.86%
OATP2B1 inhibitior	-	0.8553	85.53%
OATP1B1 inhibitior	+	0.8748	87.48%
OATP1B3 inhibitior	+	0.9054	90.54%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.7716	77.16%
P-glycoprotein inhibitior	-	0.8973	89.73%
P-glycoprotein substrate	-	0.9017	90.17%
CYP3A4 substrate	+	0.5619	56.19%
CYP2C9 substrate	-	0.8092	80.92%
CYP2D6 substrate	-	0.8657	86.57%
CYP3A4 inhibition	-	0.8320	83.20%
CYP2C9 inhibition	-	0.5685	56.85%
CYP2C19 inhibition	-	0.7300	73.00%
CYP2D6 inhibition	-	0.8644	86.44%
CYP1A2 inhibition	-	0.5681	56.81%
CYP2C8 inhibition	-	0.7713	77.13%
CYP inhibitory promiscuity	-	0.7482	74.82%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5906	59.06%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.8481	84.81%
Skin irritation	+	0.4921	49.21%
Skin corrosion	-	0.9766	97.66%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6373	63.73%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5567	55.67%
skin sensitisation	-	0.7221	72.21%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.5648	56.48%
Acute Oral Toxicity (c)	III	0.7491	74.91%
Estrogen receptor binding	+	0.5325	53.25%
Androgen receptor binding	+	0.6620	66.20%
Thyroid receptor binding	-	0.6006	60.06%
Glucocorticoid receptor binding	-	0.5765	57.65%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.7371	73.71%
Honey bee toxicity	-	0.9239	92.39%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.6805	68.05%
Fish aquatic toxicity	+	0.9923	99.23%

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	98.45%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.38%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.48%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.12%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.16%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	86.29%	97.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.46%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.76%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.45%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.74%	100.00%

Plants that contains it

• Gymnomitrion obtusum

Cross-Links

• PubChem: 162935541
• LOTUS: LTS0125371
• wikiData: Q105275494