(10-Acetyloxy-1,8-dimethyl-3-oxo-4-propan-2-ylidenespiro[4.5]dec-7-en-9-yl) acetate

Details

• Internal ID: 7808ab57-9b88-4c8c-a231-a0a96053f088
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: (10-acetyloxy-1,8-dimethyl-3-oxo-4-propan-2-ylidenespiro[4.5]dec-7-en-9-yl) acetate
• SMILES (Canonical): CC1CC(=O)C(=C(C)C)C12CC=C(C(C2OC(=O)C)OC(=O)C)C
• SMILES (Isomeric): CC1CC(=O)C(=C(C)C)C12CC=C(C(C2OC(=O)C)OC(=O)C)C
• InChI: InChI=1S/C19H26O5/c1-10(2)16-15(22)9-12(4)19(16)8-7-11(3)17(23-13(5)20)18(19)24-14(6)21/h7,12,17-18H,8-9H2,1-6H3
• InChI Key: KTPMGTIXJWEUNR-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₅
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.17802393 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 3.13
• H-Bond Acceptor: 5
• 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	+	0.9911	99.11%
Caco-2	+	0.7493	74.93%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8207	82.07%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.9352	93.52%
OATP1B3 inhibitior	+	0.9131	91.31%
MATE1 inhibitior	+	0.6000	60.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5395	53.95%
P-glycoprotein inhibitior	-	0.6537	65.37%
P-glycoprotein substrate	-	0.7502	75.02%
CYP3A4 substrate	+	0.5488	54.88%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9051	90.51%
CYP3A4 inhibition	-	0.7601	76.01%
CYP2C9 inhibition	-	0.8989	89.89%
CYP2C19 inhibition	-	0.8337	83.37%
CYP2D6 inhibition	-	0.9594	95.94%
CYP1A2 inhibition	-	0.9388	93.88%
CYP2C8 inhibition	-	0.8215	82.15%
CYP inhibitory promiscuity	-	0.9321	93.21%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8140	81.40%
Carcinogenicity (trinary)	Non-required	0.5406	54.06%
Eye corrosion	-	0.9832	98.32%
Eye irritation	-	0.6496	64.96%
Skin irritation	-	0.5326	53.26%
Skin corrosion	-	0.9785	97.85%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5704	57.04%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.6516	65.16%
skin sensitisation	+	0.5688	56.88%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.5748	57.48%
Acute Oral Toxicity (c)	III	0.4488	44.88%
Estrogen receptor binding	+	0.5657	56.57%
Androgen receptor binding	-	0.6400	64.00%
Thyroid receptor binding	-	0.5812	58.12%
Glucocorticoid receptor binding	-	0.5483	54.83%
Aromatase binding	-	0.7489	74.89%
PPAR gamma	+	0.5399	53.99%
Honey bee toxicity	-	0.7793	77.93%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6450	64.50%
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	96.30%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.87%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.47%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.46%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.51%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	86.34%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.16%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.84%	99.23%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.18%	97.36%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.56%	94.45%
CHEMBL4208	P20618	Proteasome component C5	80.99%	90.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.40%	97.21%

Plants that contains it

• Barbilophozia barbata

Cross-Links

• PubChem: 163048245
• LOTUS: LTS0167857
• wikiData: Q105145906