2-(4-Acetyl-5,9-dimethyl-5-tricyclo[7.2.1.01,6]dodec-10-enyl)acetic acid

Details

• Internal ID: 70ef89cb-e153-4270-aa71-8190e4d3e31d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
• IUPAC Name: 2-(4-acetyl-5,9-dimethyl-5-tricyclo[7.2.1.01,6]dodec-10-enyl)acetic acid
• SMILES (Canonical): CC(=O)C1CCC23CC(CCC2C1(C)CC(=O)O)(C=C3)C
• SMILES (Isomeric): CC(=O)C1CCC23CC(CCC2C1(C)CC(=O)O)(C=C3)C
• InChI: InChI=1S/C18H26O3/c1-12(19)13-4-7-18-9-8-16(2,11-18)6-5-14(18)17(13,3)10-15(20)21/h8-9,13-14H,4-7,10-11H2,1-3H3,(H,20,21)
• InChI Key: XHUGGGNADRQBIR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₆O₃
• Molecular Weight: 290.40 g/mol
• Exact Mass: 290.18819469 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.83
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9940	99.40%
Caco-2	+	0.7015	70.15%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5560	55.60%
OATP2B1 inhibitior	-	0.8548	85.48%
OATP1B1 inhibitior	+	0.8613	86.13%
OATP1B3 inhibitior	+	0.9608	96.08%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.4850	48.50%
P-glycoprotein inhibitior	-	0.8912	89.12%
P-glycoprotein substrate	-	0.8575	85.75%
CYP3A4 substrate	+	0.5541	55.41%
CYP2C9 substrate	-	0.8047	80.47%
CYP2D6 substrate	-	0.8625	86.25%
CYP3A4 inhibition	-	0.8687	86.87%
CYP2C9 inhibition	-	0.8978	89.78%
CYP2C19 inhibition	-	0.9361	93.61%
CYP2D6 inhibition	-	0.9649	96.49%
CYP1A2 inhibition	-	0.8853	88.53%
CYP2C8 inhibition	-	0.7339	73.39%
CYP inhibitory promiscuity	-	0.9389	93.89%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6879	68.79%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9084	90.84%
Skin irritation	+	0.5580	55.80%
Skin corrosion	-	0.9465	94.65%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5539	55.39%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5196	51.96%
skin sensitisation	-	0.6009	60.09%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7595	75.95%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.6061	60.61%
Acute Oral Toxicity (c)	III	0.7264	72.64%
Estrogen receptor binding	-	0.6350	63.50%
Androgen receptor binding	+	0.5869	58.69%
Thyroid receptor binding	-	0.5509	55.09%
Glucocorticoid receptor binding	+	0.6300	63.00%
Aromatase binding	-	0.6134	61.34%
PPAR gamma	-	0.7027	70.27%
Honey bee toxicity	-	0.9045	90.45%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9939	99.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.54%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	97.49%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.79%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.74%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.78%	97.25%
CHEMBL2581	P07339	Cathepsin D	88.53%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.11%	96.38%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.37%	93.00%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.83%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.60%	94.45%
CHEMBL5028	O14672	ADAM10	81.49%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	81.24%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.86%	100.00%

Plants that contains it

• Excoecaria parvifolia
• Pseudodictamnus africanus

Cross-Links

• PubChem: 73232189
• LOTUS: LTS0173890
• wikiData: Q105328301