CID 4484072

Details

• Internal ID: e7798811-5ff3-4e46-9313-41886453e676
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: (4-ethylidene-6,7-dimethyl-3,8,15-trioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-dien-7-yl) acetate
• SMILES (Canonical): CC=C1CC(C(C(=O)OCC2=C3C(CC(=O)N3C=C2)OC1=O)(C)OC(=O)C)C
• SMILES (Isomeric): CC=C1CC(C(C(=O)OCC2=C3C(CC(=O)N3C=C2)OC1=O)(C)OC(=O)C)C
• InChI: InChI=1S/C20H23NO7/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/h5-7,11,15H,8-10H2,1-4H3
• InChI Key: NTGIQQBAUYBEBF-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₃NO₇
• Molecular Weight: 389.40 g/mol
• Exact Mass: 389.14745207 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.47
• 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	+	0.9830	98.30%
Caco-2	+	0.5205	52.05%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4730	47.30%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9007	90.07%
OATP1B3 inhibitior	+	0.9175	91.75%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.7957	79.57%
P-glycoprotein inhibitior	+	0.6675	66.75%
P-glycoprotein substrate	-	0.5456	54.56%
CYP3A4 substrate	+	0.6634	66.34%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9007	90.07%
CYP3A4 inhibition	-	0.9075	90.75%
CYP2C9 inhibition	-	0.7854	78.54%
CYP2C19 inhibition	-	0.7556	75.56%
CYP2D6 inhibition	-	0.9326	93.26%
CYP1A2 inhibition	-	0.6606	66.06%
CYP2C8 inhibition	-	0.6666	66.66%
CYP inhibitory promiscuity	-	0.7078	70.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.4347	43.47%
Eye corrosion	-	0.9845	98.45%
Eye irritation	-	0.9804	98.04%
Skin irritation	-	0.7811	78.11%
Skin corrosion	-	0.9307	93.07%
Ames mutagenesis	+	0.6636	66.36%
Human Ether-a-go-go-Related Gene inhibition	+	0.6698	66.98%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.9000	90.00%
skin sensitisation	-	0.8260	82.60%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.5674	56.74%
Acute Oral Toxicity (c)	III	0.6230	62.30%
Estrogen receptor binding	+	0.6535	65.35%
Androgen receptor binding	+	0.6211	62.11%
Thyroid receptor binding	-	0.5378	53.78%
Glucocorticoid receptor binding	+	0.7653	76.53%
Aromatase binding	-	0.6126	61.26%
PPAR gamma	+	0.5493	54.93%
Honey bee toxicity	-	0.7024	70.24%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9071	90.71%

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	97.06%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.62%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.05%	86.33%
CHEMBL2581	P07339	Cathepsin D	91.18%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.00%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.30%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.04%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.87%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.58%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.54%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.52%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.35%	97.14%
CHEMBL5028	O14672	ADAM10	81.21%	97.50%

Plants that contains it

• Senecio richii
• Tephroseris integrifolia subsp. aucheri

Cross-Links

• PubChem: 4484072
• LOTUS: LTS0268989
• wikiData: Q105185438