6-Amino-10,11,12,13-tetrahydroxy-11-(hydroxymethyl)-3-oxa-5,7-diazatetracyclo[7.4.0.01,4.04,8]tridec-6-ene-2-carboxylic acid

Details

• Internal ID: 71200e8e-2b72-4735-b5ce-b04abe5d0b45
• Taxonomy: Organoheterocyclic compounds > Diazepines > 1,3-diazepines
• IUPAC Name: 6-amino-10,11,12,13-tetrahydroxy-11-(hydroxymethyl)-3-oxa-5,7-diazatetracyclo[7.4.0.01,4.04,8]tridec-6-ene-2-carboxylic acid
• InChI: InChI=1S/C12H17N3O8/c13-9-14-3-2-4(17)10(22,1-16)5(18)6(19)11(2)7(8(20)21)23-12(3,11)15-9/h2-7,16-19,22H,1H2,(H,20,21)(H3,13,14,15)
• InChI Key: CFAHVSCLJMZFOO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₇N₃O₈
• Molecular Weight: 331.28 g/mol
• Exact Mass: 331.10156451 g/mol
• Topological Polar Surface Area (TPSA): 198.00 Ų
• XlogP: -4.90
• Atomic LogP (AlogP): -5.11
• H-Bond Acceptor: 10
• H-Bond Donor: 8
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6325	63.25%
Caco-2	-	0.8670	86.70%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Lysosomes	0.4359	43.59%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.9130	91.30%
OATP1B3 inhibitior	+	0.9434	94.34%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9573	95.73%
P-glycoprotein inhibitior	-	0.9047	90.47%
P-glycoprotein substrate	-	0.7378	73.78%
CYP3A4 substrate	+	0.5054	50.54%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8380	83.80%
CYP3A4 inhibition	-	0.9460	94.60%
CYP2C9 inhibition	-	0.8866	88.66%
CYP2C19 inhibition	-	0.8585	85.85%
CYP2D6 inhibition	-	0.9009	90.09%
CYP1A2 inhibition	-	0.8061	80.61%
CYP2C8 inhibition	-	0.7539	75.39%
CYP inhibitory promiscuity	-	0.9864	98.64%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5992	59.92%
Eye corrosion	-	0.9840	98.40%
Eye irritation	-	0.9900	99.00%
Skin irritation	-	0.7599	75.99%
Skin corrosion	-	0.9215	92.15%
Ames mutagenesis	-	0.5854	58.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7212	72.12%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	-	0.5593	55.93%
skin sensitisation	-	0.7331	73.31%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.5509	55.09%
Acute Oral Toxicity (c)	III	0.5539	55.39%
Estrogen receptor binding	+	0.7773	77.73%
Androgen receptor binding	+	0.6823	68.23%
Thyroid receptor binding	+	0.6193	61.93%
Glucocorticoid receptor binding	+	0.6650	66.50%
Aromatase binding	+	0.5547	55.47%
PPAR gamma	+	0.6456	64.56%
Honey bee toxicity	-	0.8631	86.31%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	-	0.9315	93.15%

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	91.29%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	85.77%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.47%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.08%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.47%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.16%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.37%	86.33%
CHEMBL5028	O14672	ADAM10	80.58%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5321895
• LOTUS: LTS0093109
• wikiData: Q105102394