[(1R,7S)-4-ethylidene-7-methyl-6-methylidene-3,8,15-trioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-dien-7-yl] acetate

Details

• Internal ID: ebb64ecf-2088-4ee5-ac16-289c69ed616e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: [(1R,7S)-4-ethylidene-7-methyl-6-methylidene-3,8,15-trioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-dien-7-yl] acetate
• InChI: InChI=1S/C20H21NO7/c1-5-13-8-11(2)20(4,28-12(3)22)19(25)26-10-14-6-7-21-16(23)9-15(17(14)21)27-18(13)24/h5-7,15H,2,8-10H2,1,3-4H3/t15-,20+/m1/s1
• InChI Key: FVBCETJHBCZQJO-QRWLVFNGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₁NO₇
• Molecular Weight: 387.40 g/mol
• Exact Mass: 387.13180201 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 2.39
• H-Bond Acceptor: 8
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9762	97.62%
Caco-2	-	0.5988	59.88%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4917	49.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8751	87.51%
OATP1B3 inhibitior	+	0.9177	91.77%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.7615	76.15%
P-glycoprotein inhibitior	+	0.6007	60.07%
P-glycoprotein substrate	-	0.5495	54.95%
CYP3A4 substrate	+	0.6603	66.03%
CYP2C9 substrate	-	0.8110	81.10%
CYP2D6 substrate	-	0.8983	89.83%
CYP3A4 inhibition	-	0.7535	75.35%
CYP2C9 inhibition	-	0.7589	75.89%
CYP2C19 inhibition	-	0.7248	72.48%
CYP2D6 inhibition	-	0.9323	93.23%
CYP1A2 inhibition	-	0.6513	65.13%
CYP2C8 inhibition	-	0.6195	61.95%
CYP inhibitory promiscuity	-	0.7231	72.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.4578	45.78%
Eye corrosion	-	0.9830	98.30%
Eye irritation	-	0.9449	94.49%
Skin irritation	-	0.7798	77.98%
Skin corrosion	-	0.9280	92.80%
Ames mutagenesis	+	0.6436	64.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.4488	44.88%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.8500	85.00%
skin sensitisation	-	0.8168	81.68%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.7471	74.71%
Acute Oral Toxicity (c)	III	0.5986	59.86%
Estrogen receptor binding	+	0.5269	52.69%
Androgen receptor binding	+	0.6162	61.62%
Thyroid receptor binding	-	0.5516	55.16%
Glucocorticoid receptor binding	+	0.7394	73.94%
Aromatase binding	-	0.5268	52.68%
PPAR gamma	+	0.6021	60.21%
Honey bee toxicity	-	0.7100	71.00%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9130	91.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.32%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.67%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.37%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.25%	86.33%
CHEMBL2581	P07339	Cathepsin D	90.30%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.35%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.24%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.41%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	84.69%	91.49%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.99%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.40%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.81%	91.19%

Plants that contains it

• Kleinia kleinioides

Cross-Links

• PubChem: 163002266
• LOTUS: LTS0238885
• wikiData: Q105002237