Aminoansamycin D

Details

• Internal ID: 6f6db65f-339c-472c-93c4-e557608f42e4
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Aminobenzoic acids and derivatives > Aminobenzoic acids
• IUPAC Name: 2-[[(4R,5R,6E,8E,11S)-5,14,16-trihydroxy-4-methyl-3-oxo-2-azabicyclo[10.3.1]hexadeca-1(15),6,8,12(16),13-pentaen-11-yl]amino]benzoic acid
• InChI: InChI=1S/C23H24N2O6/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/h2-7,9-13,18,20,24,26-28H,8H2,1H3,(H,25,29)(H,30,31)/b3-2+,10-4+/t13-,18+,20-/m1/s1
• InChI Key: OWDJOZOLRGWRFL-VFIWSIKLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₄N₂O₆
• Molecular Weight: 424.40 g/mol
• Exact Mass: 424.16343649 g/mol
• Topological Polar Surface Area (TPSA): 139.00 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.40
• H-Bond Acceptor: 6
• H-Bond Donor: 6
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8443	84.43%
Caco-2	-	0.7690	76.90%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4787	47.87%
OATP2B1 inhibitior	-	0.5760	57.60%
OATP1B1 inhibitior	+	0.8864	88.64%
OATP1B3 inhibitior	+	0.9517	95.17%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.8654	86.54%
P-glycoprotein inhibitior	-	0.8131	81.31%
P-glycoprotein substrate	+	0.5722	57.22%
CYP3A4 substrate	+	0.5827	58.27%
CYP2C9 substrate	-	0.6018	60.18%
CYP2D6 substrate	-	0.8491	84.91%
CYP3A4 inhibition	-	0.8303	83.03%
CYP2C9 inhibition	-	0.6733	67.33%
CYP2C19 inhibition	-	0.8909	89.09%
CYP2D6 inhibition	-	0.9094	90.94%
CYP1A2 inhibition	-	0.7996	79.96%
CYP2C8 inhibition	+	0.7843	78.43%
CYP inhibitory promiscuity	-	0.7582	75.82%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8611	86.11%
Carcinogenicity (trinary)	Non-required	0.6147	61.47%
Eye corrosion	-	0.9943	99.43%
Eye irritation	-	0.9616	96.16%
Skin irritation	-	0.8567	85.67%
Skin corrosion	-	0.9617	96.17%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5399	53.99%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	+	0.5802	58.02%
skin sensitisation	-	0.9242	92.42%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.5530	55.30%
Acute Oral Toxicity (c)	III	0.5918	59.18%
Estrogen receptor binding	+	0.6590	65.90%
Androgen receptor binding	+	0.8078	80.78%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6990	69.90%
Aromatase binding	-	0.5058	50.58%
PPAR gamma	+	0.7910	79.10%
Honey bee toxicity	-	0.8369	83.69%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9389	93.89%

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	99.11%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.73%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.23%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.67%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.96%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.18%	99.23%
CHEMBL2535	P11166	Glucose transporter	87.00%	98.75%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.77%	93.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.33%	97.09%
CHEMBL4208	P20618	Proteasome component C5	83.98%	90.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	83.40%	94.42%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.30%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683254
• LOTUS: LTS0017119
• wikiData: Q105201930