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

Details

• Internal ID: 5204fe42-31fa-46fb-a76a-15ed4f819b7c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: [(1R,2R,6S,7S)-1,2,6-trimethyl-8-tricyclo[5.3.1.02,6]undec-8-enyl]methyl acetate
• SMILES (Canonical): CC(=O)OCC1=CCC2(CC1C3(C2(CCC3)C)C)C
• SMILES (Isomeric): CC(=O)OCC1=CC[C@@]2(C[C@H]1[C@]3([C@@]2(CCC3)C)C)C
• InChI: InChI=1S/C17H26O2/c1-12(18)19-11-13-6-9-15(2)10-14(13)16(3)7-5-8-17(15,16)4/h6,14H,5,7-11H2,1-4H3/t14-,15-,16+,17-/m1/s1
• InChI Key: RNPCIAPLYQGCAJ-WCXIOVBPSA-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: 4.10
• Atomic LogP (AlogP): 4.10
• H-Bond Acceptor: 2
• 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	+	0.9974	99.74%
Caco-2	+	0.8735	87.35%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.4455	44.55%
OATP2B1 inhibitior	-	0.8507	85.07%
OATP1B1 inhibitior	+	0.8615	86.15%
OATP1B3 inhibitior	+	0.8078	80.78%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.4653	46.53%
P-glycoprotein inhibitior	-	0.8552	85.52%
P-glycoprotein substrate	-	0.8785	87.85%
CYP3A4 substrate	+	0.5721	57.21%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8603	86.03%
CYP3A4 inhibition	-	0.8887	88.87%
CYP2C9 inhibition	-	0.7814	78.14%
CYP2C19 inhibition	-	0.6562	65.62%
CYP2D6 inhibition	-	0.9085	90.85%
CYP1A2 inhibition	-	0.7056	70.56%
CYP2C8 inhibition	-	0.7977	79.77%
CYP inhibitory promiscuity	-	0.5911	59.11%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.4902	49.02%
Eye corrosion	-	0.9637	96.37%
Eye irritation	-	0.6550	65.50%
Skin irritation	-	0.5567	55.67%
Skin corrosion	-	0.9884	98.84%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3942	39.42%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5469	54.69%
skin sensitisation	+	0.5271	52.71%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.6187	61.87%
Acute Oral Toxicity (c)	III	0.7659	76.59%
Estrogen receptor binding	-	0.6239	62.39%
Androgen receptor binding	+	0.6222	62.22%
Thyroid receptor binding	-	0.5382	53.82%
Glucocorticoid receptor binding	-	0.6592	65.92%
Aromatase binding	-	0.4878	48.78%
PPAR gamma	-	0.6012	60.12%
Honey bee toxicity	-	0.8817	88.17%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5905	59.05%
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	98.26%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.25%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.73%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.52%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.79%	97.09%
CHEMBL2581	P07339	Cathepsin D	87.64%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.45%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	80.92%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.85%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.65%	85.14%

Plants that contains it

• Marsupella emarginata

Cross-Links

• PubChem: 101431828
• LOTUS: LTS0019090
• wikiData: Q105241722