Aminoansamycin F

Details

• Internal ID: 120a0706-eae2-4a5e-96a2-2fa7fa31b526
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Aminobenzoic acids and derivatives > Aminobenzoic acids
• IUPAC Name: 2-[[(4R,5R,6E,8E,11S)-5-hydroxy-4-methyl-3,14,16-trioxo-2-azabicyclo[10.3.1]hexadeca-1(15),6,8,12-tetraen-11-yl]amino]benzoic acid
• InChI: InChI=1S/C23H22N2O6/c1-13-20(27)10-4-2-3-8-18(24-17-9-6-5-7-15(17)23(30)31)16-11-14(26)12-19(21(16)28)25-22(13)29/h2-7,9-13,18,20,24,27H,8H2,1H3,(H,25,29)(H,30,31)/b3-2+,10-4+/t13-,18+,20-/m1/s1
• InChI Key: MPVQPROGFMSZBU-VFIWSIKLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₂N₂O₆
• Molecular Weight: 422.40 g/mol
• Exact Mass: 422.14778643 g/mol
• Topological Polar Surface Area (TPSA): 133.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 1.76
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9734	97.34%
Caco-2	-	0.7200	72.00%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4709	47.09%
OATP2B1 inhibitior	-	0.8569	85.69%
OATP1B1 inhibitior	+	0.8960	89.60%
OATP1B3 inhibitior	+	0.9418	94.18%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.8366	83.66%
P-glycoprotein inhibitior	-	0.7975	79.75%
P-glycoprotein substrate	+	0.5354	53.54%
CYP3A4 substrate	+	0.5585	55.85%
CYP2C9 substrate	-	0.7934	79.34%
CYP2D6 substrate	-	0.8656	86.56%
CYP3A4 inhibition	-	0.8874	88.74%
CYP2C9 inhibition	-	0.6007	60.07%
CYP2C19 inhibition	-	0.6962	69.62%
CYP2D6 inhibition	-	0.8533	85.33%
CYP1A2 inhibition	-	0.6432	64.32%
CYP2C8 inhibition	+	0.6861	68.61%
CYP inhibitory promiscuity	-	0.5623	56.23%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8540	85.40%
Carcinogenicity (trinary)	Non-required	0.5663	56.63%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.9763	97.63%
Skin irritation	-	0.8162	81.62%
Skin corrosion	-	0.9574	95.74%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5475	54.75%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	+	0.5887	58.87%
skin sensitisation	-	0.8961	89.61%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.7259	72.59%
Acute Oral Toxicity (c)	III	0.5088	50.88%
Estrogen receptor binding	+	0.5440	54.40%
Androgen receptor binding	+	0.8248	82.48%
Thyroid receptor binding	-	0.6315	63.15%
Glucocorticoid receptor binding	+	0.6626	66.26%
Aromatase binding	-	0.5657	56.57%
PPAR gamma	+	0.7696	76.96%
Honey bee toxicity	-	0.7871	78.71%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.8670	86.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.59%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.18%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.97%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.54%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.65%	99.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.61%	93.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	90.31%	93.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.28%	97.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.25%	95.50%
CHEMBL5028	O14672	ADAM10	83.46%	97.50%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.90%	94.62%
CHEMBL2535	P11166	Glucose transporter	82.26%	98.75%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.19%	89.34%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	80.09%	87.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683256
• LOTUS: LTS0228714
• wikiData: Q105169779