9beta-Acetoxy-3,5,8-trimethyltricyclo[6.3.1.0(1,5)]dodec-2-ene

Details

• Internal ID: 02e65321-be9a-479c-9251-37b111940723
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: (3,5,8-trimethyl-9-tricyclo[6.3.1.01,5]dodec-2-enyl) acetate
• SMILES (Canonical): CC1=CC23CCC(C(C2)(CCC3(C1)C)C)OC(=O)C
• SMILES (Isomeric): CC1=CC23CCC(C(C2)(CCC3(C1)C)C)OC(=O)C
• InChI: InChI=1S/C17H26O2/c1-12-9-16(4)8-7-15(3)11-17(16,10-12)6-5-14(15)19-13(2)18/h10,14H,5-9,11H2,1-4H3
• InChI Key: NYXCFGQULICOMK-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: 3.90
• Atomic LogP (AlogP): 4.24
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 9.beta.-Acetoxy-3,5,8-trimethyltricyclo[6.3.1.0(1,5)]dodec-2-ene

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8744	87.44%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5980	59.80%
OATP2B1 inhibitior	-	0.8503	85.03%
OATP1B1 inhibitior	+	0.9278	92.78%
OATP1B3 inhibitior	+	0.9452	94.52%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.7100	71.00%
P-glycoprotein inhibitior	-	0.8376	83.76%
P-glycoprotein substrate	-	0.8877	88.77%
CYP3A4 substrate	+	0.6173	61.73%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8472	84.72%
CYP3A4 inhibition	-	0.7444	74.44%
CYP2C9 inhibition	-	0.9320	93.20%
CYP2C19 inhibition	+	0.6603	66.03%
CYP2D6 inhibition	-	0.9569	95.69%
CYP1A2 inhibition	-	0.8530	85.30%
CYP2C8 inhibition	-	0.7875	78.75%
CYP inhibitory promiscuity	-	0.8134	81.34%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Warning	0.5028	50.28%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.5000	50.00%
Skin irritation	+	0.6278	62.78%
Skin corrosion	-	0.9857	98.57%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3818	38.18%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.5550	55.50%
skin sensitisation	+	0.5991	59.91%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.6393	63.93%
Acute Oral Toxicity (c)	III	0.8372	83.72%
Estrogen receptor binding	-	0.4845	48.45%
Androgen receptor binding	+	0.5353	53.53%
Thyroid receptor binding	+	0.5219	52.19%
Glucocorticoid receptor binding	-	0.5403	54.03%
Aromatase binding	-	0.5117	51.17%
PPAR gamma	-	0.6039	60.39%
Honey bee toxicity	-	0.8475	84.75%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6450	64.50%
Fish aquatic toxicity	+	0.9951	99.51%

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	95.92%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.14%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.85%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.67%	92.94%
CHEMBL2581	P07339	Cathepsin D	87.11%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.08%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	82.95%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.32%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.75%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.30%	97.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.50%	93.03%

Plants that contains it

• Aucklandia costus

Cross-Links

• PubChem: 595366
• NPASS: NPC76635