(E)-3-[(4S,8R,9R,12S,13R)-5,9,12-trimethyl-7-oxo-3-(2-oxopropyl)-2,11-dioxatricyclo[6.4.1.04,13]tridec-5-en-12-yl]prop-2-enal

Details

• Internal ID: 9e2ff635-5567-41a2-97fb-8b7aba091aca
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (E)-3-[(4S,8R,9R,12S,13R)-5,9,12-trimethyl-7-oxo-3-(2-oxopropyl)-2,11-dioxatricyclo[6.4.1.04,13]tridec-5-en-12-yl]prop-2-enal
• InChI: InChI=1S/C20H26O5/c1-11-8-14(23)16-12(2)10-24-20(4,6-5-7-21)19-18(16)17(11)15(25-19)9-13(3)22/h5-8,12,15-19H,9-10H2,1-4H3/b6-5+/t12-,15?,16-,17-,18-,19?,20-/m0/s1
• InChI Key: SPGKLZOENIXNTQ-ZORXELKCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₅
• Molecular Weight: 346.40 g/mol
• Exact Mass: 346.17802393 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 2.29
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9949	99.49%
Caco-2	+	0.7282	72.82%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6163	61.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8421	84.21%
OATP1B3 inhibitior	+	0.9468	94.68%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5258	52.58%
P-glycoprotein inhibitior	-	0.4512	45.12%
P-glycoprotein substrate	-	0.5068	50.68%
CYP3A4 substrate	+	0.6241	62.41%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8675	86.75%
CYP3A4 inhibition	-	0.8149	81.49%
CYP2C9 inhibition	-	0.8665	86.65%
CYP2C19 inhibition	-	0.8805	88.05%
CYP2D6 inhibition	-	0.9435	94.35%
CYP1A2 inhibition	-	0.7233	72.33%
CYP2C8 inhibition	-	0.6973	69.73%
CYP inhibitory promiscuity	-	0.8120	81.20%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5177	51.77%
Eye corrosion	-	0.9741	97.41%
Eye irritation	-	0.9395	93.95%
Skin irritation	-	0.6297	62.97%
Skin corrosion	-	0.8969	89.69%
Ames mutagenesis	-	0.5354	53.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7261	72.61%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	-	0.5383	53.83%
skin sensitisation	-	0.6410	64.10%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6244	62.44%
Acute Oral Toxicity (c)	III	0.5453	54.53%
Estrogen receptor binding	+	0.8243	82.43%
Androgen receptor binding	+	0.6853	68.53%
Thyroid receptor binding	-	0.5653	56.53%
Glucocorticoid receptor binding	+	0.6709	67.09%
Aromatase binding	+	0.5382	53.82%
PPAR gamma	-	0.4924	49.24%
Honey bee toxicity	-	0.8527	85.27%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.8881	88.81%

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	97.95%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.15%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.00%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.43%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.24%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.47%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.18%	89.00%
CHEMBL4040	P28482	MAP kinase ERK2	85.26%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.68%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.11%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.34%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.77%	99.23%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.37%	94.80%
CHEMBL4208	P20618	Proteasome component C5	80.09%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21776147
• LOTUS: LTS0192994
• wikiData: Q105257399