14-Ethyl-1,14-dihydroxy-3,6,10-trimethyl-3,13-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),5,9(16),10-tetraene-4,8,12-trione

Details

• Internal ID: 0d6e25bd-b290-437e-81e5-8cc6b1eb97c0
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives
• IUPAC Name: 14-ethyl-1,14-dihydroxy-3,6,10-trimethyl-3,13-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),5,9(16),10-tetraene-4,8,12-trione
• InChI: InChI=1S/C19H20N2O5/c1-5-18(25)8-19(26)16-13(9(2)6-11(22)20(16)4)15(24)14-10(3)7-12(23)21(18)17(14)19/h6-7,25-26H,5,8H2,1-4H3
• InChI Key: WVPWAWQSZCUQGO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀N₂O₅
• Molecular Weight: 356.40 g/mol
• Exact Mass: 356.13722174 g/mol
• Topological Polar Surface Area (TPSA): 98.20 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): 0.40
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8734	87.34%
Caco-2	+	0.7526	75.26%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5519	55.19%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.9336	93.36%
OATP1B3 inhibitior	+	0.9368	93.68%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5377	53.77%
P-glycoprotein inhibitior	-	0.8168	81.68%
P-glycoprotein substrate	-	0.8115	81.15%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.5712	57.12%
CYP2D6 substrate	-	0.8692	86.92%
CYP3A4 inhibition	-	0.8840	88.40%
CYP2C9 inhibition	-	0.7857	78.57%
CYP2C19 inhibition	-	0.8508	85.08%
CYP2D6 inhibition	-	0.8905	89.05%
CYP1A2 inhibition	-	0.7382	73.82%
CYP2C8 inhibition	-	0.9399	93.99%
CYP inhibitory promiscuity	-	0.6363	63.63%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5542	55.42%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9069	90.69%
Skin irritation	-	0.8261	82.61%
Skin corrosion	-	0.9369	93.69%
Ames mutagenesis	+	0.5846	58.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.5177	51.77%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.5783	57.83%
skin sensitisation	-	0.8910	89.10%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.6097	60.97%
Acute Oral Toxicity (c)	III	0.4945	49.45%
Estrogen receptor binding	+	0.8094	80.94%
Androgen receptor binding	+	0.7321	73.21%
Thyroid receptor binding	-	0.5067	50.67%
Glucocorticoid receptor binding	+	0.7460	74.60%
Aromatase binding	+	0.5674	56.74%
PPAR gamma	+	0.7571	75.71%
Honey bee toxicity	-	0.9401	94.01%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	-	0.4272	42.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.47%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.82%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.28%	96.09%
CHEMBL4208	P20618	Proteasome component C5	87.73%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.51%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.29%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.52%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.32%	94.45%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.19%	93.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 78092554
• LOTUS: LTS0011170
• wikiData: Q104200675