[(1R,5R,9S)-1-(2,6-dimethyl-5-oxohepta-1,6-dienyl)-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate

Details

• Internal ID: b7c83065-6bf4-4d84-8250-781e78963040
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: [(1R,5R,9S)-1-(2,6-dimethyl-5-oxohepta-1,6-dienyl)-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate
• InChI: InChI=1S/C20H24O6/c1-12(2)16(22)7-5-13(3)9-18-20(11-19(24)26-18)10-15(25-14(4)21)6-8-17(20)23/h6,8-9,15,18H,1,5,7,10-11H2,2-4H3/t15-,18-,20+/m1/s1
• InChI Key: LMLJUECRBQYQEU-ZTNFWEORSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₆
• Molecular Weight: 360.40 g/mol
• Exact Mass: 360.15728848 g/mol
• Topological Polar Surface Area (TPSA): 86.70 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.62
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9843	98.43%
Caco-2	-	0.5546	55.46%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5814	58.14%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8603	86.03%
OATP1B3 inhibitior	+	0.7883	78.83%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.7571	75.71%
P-glycoprotein inhibitior	+	0.5922	59.22%
P-glycoprotein substrate	-	0.7427	74.27%
CYP3A4 substrate	+	0.6282	62.82%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9021	90.21%
CYP3A4 inhibition	-	0.5392	53.92%
CYP2C9 inhibition	-	0.8542	85.42%
CYP2C19 inhibition	-	0.7913	79.13%
CYP2D6 inhibition	-	0.9404	94.04%
CYP1A2 inhibition	-	0.6308	63.08%
CYP2C8 inhibition	-	0.7242	72.42%
CYP inhibitory promiscuity	-	0.8222	82.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5625	56.25%
Eye corrosion	-	0.9554	95.54%
Eye irritation	-	0.9231	92.31%
Skin irritation	+	0.5081	50.81%
Skin corrosion	-	0.8496	84.96%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6924	69.24%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.6429	64.29%
skin sensitisation	-	0.6198	61.98%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.4927	49.27%
Acute Oral Toxicity (c)	III	0.6544	65.44%
Estrogen receptor binding	+	0.6175	61.75%
Androgen receptor binding	-	0.4895	48.95%
Thyroid receptor binding	-	0.5217	52.17%
Glucocorticoid receptor binding	+	0.7536	75.36%
Aromatase binding	-	0.5469	54.69%
PPAR gamma	+	0.6278	62.78%
Honey bee toxicity	-	0.6834	68.34%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9708	97.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.54%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.93%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.12%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.40%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.84%	86.33%
CHEMBL2581	P07339	Cathepsin D	84.87%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.51%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.43%	91.07%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	83.79%	80.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.30%	99.17%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.10%	94.80%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.47%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.33%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.41%	95.89%

Plants that contains it

• Miliusa balansae

Cross-Links

• PubChem: 162881662
• LOTUS: LTS0206836
• wikiData: Q105154044