Aminoansamycin A

Details

• Internal ID: ded479ea-1606-49ea-ab5a-7526ba02ec50
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: [(4R,5R,7E,9S,11R)-5,14-dihydroxy-4-methyl-3-oxo-17-oxa-2-azatricyclo[7.6.2.012,16]heptadeca-1(15),7,12(16),13-tetraen-11-yl] acetate
• InChI: InChI=1S/C18H21NO6/c1-9-15(22)5-3-4-12-8-16(24-10(2)20)13-6-11(21)7-14(17(13)25-12)19-18(9)23/h3-4,6-7,9,12,15-16,21-22H,5,8H2,1-2H3,(H,19,23)/b4-3+/t9-,12-,15-,16-/m1/s1
• InChI Key: YJSOUILKFKROBD-LQJVANOJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₁NO₆
• Molecular Weight: 347.40 g/mol
• Exact Mass: 347.13688739 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 2.04
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8615	86.15%
Caco-2	-	0.6146	61.46%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5219	52.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8697	86.97%
OATP1B3 inhibitior	+	0.9355	93.55%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.5535	55.35%
P-glycoprotein inhibitior	-	0.8264	82.64%
P-glycoprotein substrate	+	0.5302	53.02%
CYP3A4 substrate	+	0.6714	67.14%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7999	79.99%
CYP3A4 inhibition	-	0.7836	78.36%
CYP2C9 inhibition	-	0.8549	85.49%
CYP2C19 inhibition	-	0.8503	85.03%
CYP2D6 inhibition	-	0.9396	93.96%
CYP1A2 inhibition	-	0.7651	76.51%
CYP2C8 inhibition	-	0.6328	63.28%
CYP inhibitory promiscuity	-	0.7547	75.47%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4935	49.35%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.9860	98.60%
Skin irritation	-	0.8174	81.74%
Skin corrosion	-	0.9519	95.19%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4270	42.70%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.5274	52.74%
skin sensitisation	-	0.8746	87.46%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.6674	66.74%
Acute Oral Toxicity (c)	III	0.5716	57.16%
Estrogen receptor binding	+	0.6028	60.28%
Androgen receptor binding	+	0.6741	67.41%
Thyroid receptor binding	-	0.5603	56.03%
Glucocorticoid receptor binding	+	0.7878	78.78%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.7061	70.61%
Honey bee toxicity	-	0.7369	73.69%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.8813	88.13%

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	98.71%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.21%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.82%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.36%	85.14%
CHEMBL2581	P07339	Cathepsin D	92.95%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.14%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.96%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.31%	86.33%
CHEMBL4208	P20618	Proteasome component C5	86.17%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.87%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.57%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	83.74%	94.75%
CHEMBL340	P08684	Cytochrome P450 3A4	82.67%	91.19%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.07%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.08%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683251
• LOTUS: LTS0148357
• wikiData: Q105349458