Sannamycin B

Details

• Internal ID: 95042e70-b49c-4390-b832-10e5b1041bed
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides
• IUPAC Name: 3-amino-2-[3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-5-methoxy-6-(methylamino)cyclohexan-1-ol
• SMILES (Canonical): CNCC1CCC(C(O1)OC2C(CC(C(C2O)NC)OC)N)N
• SMILES (Isomeric): CNCC1CCC(C(O1)OC2C(CC(C(C2O)NC)OC)N)N
• InChI: InChI=1S/C15H32N4O4/c1-18-7-8-4-5-9(16)15(22-8)23-14-10(17)6-11(21-3)12(19-2)13(14)20/h8-15,18-20H,4-7,16-17H2,1-3H3
• InChI Key: GKYYNFPFPFRFFN-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₃₂N₄O₄
• Molecular Weight: 332.44 g/mol
• Exact Mass: 332.24235551 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: -2.40
• Atomic LogP (AlogP): -1.88
• H-Bond Acceptor: 8
• H-Bond Donor: 5
• Rotatable Bonds: 6

Synonyms

• Sannamycin C
• 72503-80-1
• 73522-71-1
• 3-amino-2-[3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-5-methoxy-6-(methylamino)cyclohexan-1-ol
• Istamycin A(sub 0)
• Antibiotic KA 7038VI
• Antibiotic KA 7038III
• KA 7038III
• KA 7038VI
• BRN 1432330
• DTXSID50993337
• AKOS040753920
• D-epi-Inositol, 5-amino-6-O-(2-amino-2,3,4,6-tetradeoxy-6-(methylamino)-alpha-D-erythro-hexopyranosyl)-2,4,5-trideoxy-3-O-methyl-2-(methylamino)-
• L-chiro-Inositol, 4-amino-3-O-(2-amino-2,3,4,6-tetradeoxy-6-(methylamino)-alpha-D-erythro-hexopyranosyl)-1,4,5-trideoxy-6-O-methyl-1-(methylamino)-
• L-Chiro-Inositol, 4-amino-3-O-(2-amino-2,3,4,6-tetradeoxy-6-(methylamino)-alpha-D-erythro-hexopyranosyl)-1,4,5-trideoxy-6-O-methyl-1-(methylamino)- sulfate, hydrate (1:2:4)
• 6-amino-2-hydroxy-4-methoxy-3-(methylamino)cyclohexyl 2-amino-2,3,4,6-tetradeoxy-6-(methylamino)hexopyranoside

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9616	96.16%
Caco-2	-	0.7839	78.39%
Blood Brain Barrier	-	1.0000	100.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Lysosomes	0.5319	53.19%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.9311	93.11%
OATP1B3 inhibitior	+	0.9383	93.83%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9086	90.86%
P-glycoprotein inhibitior	-	0.8508	85.08%
P-glycoprotein substrate	-	0.7061	70.61%
CYP3A4 substrate	+	0.6193	61.93%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6565	65.65%
CYP3A4 inhibition	-	0.9477	94.77%
CYP2C9 inhibition	-	0.9176	91.76%
CYP2C19 inhibition	-	0.9069	90.69%
CYP2D6 inhibition	-	0.8541	85.41%
CYP1A2 inhibition	-	0.9384	93.84%
CYP2C8 inhibition	-	0.5677	56.77%
CYP inhibitory promiscuity	-	0.9789	97.89%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6509	65.09%
Eye corrosion	-	0.9814	98.14%
Eye irritation	-	0.9928	99.28%
Skin irritation	-	0.7555	75.55%
Skin corrosion	-	0.9101	91.01%
Ames mutagenesis	-	0.5924	59.24%
Human Ether-a-go-go-Related Gene inhibition	-	0.4133	41.33%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	+	0.6477	64.77%
skin sensitisation	-	0.8629	86.29%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.5842	58.42%
Acute Oral Toxicity (c)	III	0.5722	57.22%
Estrogen receptor binding	-	0.4864	48.64%
Androgen receptor binding	-	0.7824	78.24%
Thyroid receptor binding	+	0.7154	71.54%
Glucocorticoid receptor binding	+	0.5842	58.42%
Aromatase binding	-	0.5821	58.21%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.7951	79.51%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	-	0.8832	88.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	96.26%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.13%	91.11%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	94.69%	95.58%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.86%	96.09%
CHEMBL2243	O00519	Anandamide amidohydrolase	89.81%	97.53%
CHEMBL4040	P28482	MAP kinase ERK2	89.74%	83.82%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.69%	96.95%
CHEMBL4581	P52732	Kinesin-like protein 1	88.42%	93.18%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.01%	95.89%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	85.60%	91.83%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.21%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.04%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 175076
• LOTUS: LTS0202179
• wikiData: Q104167264