2-(4,8-Dimethyl-2,9-dioxocyclodec-4-en-1-yl)propyl acetate

Details

• Internal ID: 8b9adb2a-829d-4ea3-9804-9045fdb2f87a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: 2-(4,8-dimethyl-2,9-dioxocyclodec-4-en-1-yl)propyl acetate
• SMILES (Canonical): CC1CCC=C(CC(=O)C(CC1=O)C(C)COC(=O)C)C
• SMILES (Isomeric): CC1CCC=C(CC(=O)C(CC1=O)C(C)COC(=O)C)C
• InChI: InChI=1S/C17H26O4/c1-11-6-5-7-12(2)16(19)9-15(17(20)8-11)13(3)10-21-14(4)18/h6,12-13,15H,5,7-10H2,1-4H3
• InChI Key: NROLLRKCRCVSPY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₄
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.18310931 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 3.10
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9920	99.20%
Caco-2	+	0.8515	85.15%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8709	87.09%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.9238	92.38%
OATP1B3 inhibitior	+	0.9432	94.32%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.4803	48.03%
P-glycoprotein inhibitior	-	0.7709	77.09%
P-glycoprotein substrate	-	0.6526	65.26%
CYP3A4 substrate	+	0.5337	53.37%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.8711	87.11%
CYP3A4 inhibition	-	0.6978	69.78%
CYP2C9 inhibition	-	0.8717	87.17%
CYP2C19 inhibition	-	0.8002	80.02%
CYP2D6 inhibition	-	0.8483	84.83%
CYP1A2 inhibition	-	0.6396	63.96%
CYP2C8 inhibition	-	0.9225	92.25%
CYP inhibitory promiscuity	-	0.8463	84.63%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8228	82.28%
Carcinogenicity (trinary)	Non-required	0.6539	65.39%
Eye corrosion	-	0.9709	97.09%
Eye irritation	-	0.7089	70.89%
Skin irritation	-	0.6929	69.29%
Skin corrosion	-	0.9913	99.13%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7943	79.43%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.5960	59.60%
skin sensitisation	-	0.7434	74.34%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.6275	62.75%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	+	0.4800	48.00%
Acute Oral Toxicity (c)	III	0.6181	61.81%
Estrogen receptor binding	-	0.6214	62.14%
Androgen receptor binding	-	0.5587	55.87%
Thyroid receptor binding	-	0.7490	74.90%
Glucocorticoid receptor binding	-	0.6476	64.76%
Aromatase binding	-	0.8920	89.20%
PPAR gamma	-	0.8109	81.09%
Honey bee toxicity	-	0.9090	90.90%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6650	66.50%
Fish aquatic toxicity	+	0.9928	99.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.05%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.58%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.77%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	93.41%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.69%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.69%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.51%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.62%	94.45%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.61%	94.80%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.37%	95.89%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	83.23%	86.00%
CHEMBL4208	P20618	Proteasome component C5	82.92%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.67%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.55%	93.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.67%	89.00%

Plants that contains it

• Curcuma aromatica

Cross-Links

• PubChem: 72732663
• LOTUS: LTS0106691
• wikiData: Q105184688