7-Amino-2-methyl-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.13,12.05,11.05,14]pentadec-7-ene-2,4,12-triol

Details

• Internal ID: 7bd77d4b-f54c-4220-ae07-cce4ae54b170
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: 7-amino-2-methyl-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.13,12.05,11.05,14]pentadec-7-ene-2,4,12-triol
• InChI: InChI=1S/C11H15N3O6/c1-9(16)4-2-6-13-8(12)14-10(2)3(15)5(9)20-11(17,19-4)7(10)18-6/h2-7,15-17H,1H3,(H3,12,13,14)
• InChI Key: SGZGHGONVMNZMI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₅N₃O₆
• Molecular Weight: 285.25 g/mol
• Exact Mass: 285.09608521 g/mol
• Topological Polar Surface Area (TPSA): 139.00 Ų
• XlogP: -3.90
• Atomic LogP (AlogP): -3.45
• H-Bond Acceptor: 9
• H-Bond Donor: 5
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5476	54.76%
Caco-2	-	0.8122	81.22%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Lysosomes	0.3676	36.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9182	91.82%
OATP1B3 inhibitior	+	0.9444	94.44%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9618	96.18%
P-glycoprotein inhibitior	-	0.9107	91.07%
P-glycoprotein substrate	-	0.6684	66.84%
CYP3A4 substrate	+	0.5589	55.89%
CYP2C9 substrate	-	0.8080	80.80%
CYP2D6 substrate	-	0.8018	80.18%
CYP3A4 inhibition	-	0.9047	90.47%
CYP2C9 inhibition	-	0.8268	82.68%
CYP2C19 inhibition	-	0.7469	74.69%
CYP2D6 inhibition	-	0.8874	88.74%
CYP1A2 inhibition	-	0.7909	79.09%
CYP2C8 inhibition	-	0.7597	75.97%
CYP inhibitory promiscuity	-	0.9521	95.21%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5988	59.88%
Eye corrosion	-	0.9841	98.41%
Eye irritation	-	0.9797	97.97%
Skin irritation	-	0.7741	77.41%
Skin corrosion	-	0.9271	92.71%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7599	75.99%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.7852	78.52%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.6771	67.71%
Acute Oral Toxicity (c)	III	0.5395	53.95%
Estrogen receptor binding	+	0.6292	62.92%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.8086	80.86%
Glucocorticoid receptor binding	+	0.5532	55.32%
Aromatase binding	+	0.5667	56.67%
PPAR gamma	+	0.8262	82.62%
Honey bee toxicity	-	0.8771	87.71%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	-	0.8990	89.90%

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	93.39%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.44%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.25%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	90.13%	90.17%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.84%	96.90%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.94%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	86.48%	94.73%
CHEMBL226	P30542	Adenosine A1 receptor	84.54%	95.93%
CHEMBL3137261	O14744	PRMT5/MEP50 complex	83.75%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.33%	95.50%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.18%	97.28%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.90%	95.89%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.27%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 13992069
• LOTUS: LTS0018891
• wikiData: Q105252724