Acetylgliotoxin G

Details

• Internal ID: f675fd59-125c-497f-b199-7f2052428b0f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: [(1R,7S,8S,11R)-11-(hydroxymethyl)-17-methyl-10,16-dioxo-12,13,14,15-tetrathia-9,17-diazatetracyclo[9.4.2.01,9.03,8]heptadeca-3,5-dien-7-yl] acetate
• InChI: InChI=1S/C15H16N2O5S4/c1-8(19)22-10-5-3-4-9-6-14-12(20)16(2)15(7-18,24-26-25-23-14)13(21)17(14)11(9)10/h3-5,10-11,18H,6-7H2,1-2H3/t10-,11-,14+,15+/m0/s1
• InChI Key: KRMOKXVUZYGTFJ-UOVKNHIHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆N₂O₅S₄
• Molecular Weight: 432.60 g/mol
• Exact Mass: 431.99420631 g/mol
• Topological Polar Surface Area (TPSA): 188.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.56
• H-Bond Acceptor: 9
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8244	82.44%
Caco-2	-	0.5618	56.18%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5426	54.26%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8525	85.25%
OATP1B3 inhibitior	+	0.9344	93.44%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.6416	64.16%
P-glycoprotein inhibitior	-	0.7738	77.38%
P-glycoprotein substrate	-	0.5798	57.98%
CYP3A4 substrate	+	0.6470	64.70%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8589	85.89%
CYP3A4 inhibition	-	0.8548	85.48%
CYP2C9 inhibition	-	0.6591	65.91%
CYP2C19 inhibition	-	0.6365	63.65%
CYP2D6 inhibition	-	0.8610	86.10%
CYP1A2 inhibition	-	0.6878	68.78%
CYP2C8 inhibition	-	0.7674	76.74%
CYP inhibitory promiscuity	-	0.6642	66.42%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5752	57.52%
Eye corrosion	-	0.9801	98.01%
Eye irritation	-	0.9720	97.20%
Skin irritation	-	0.7563	75.63%
Skin corrosion	-	0.9169	91.69%
Ames mutagenesis	-	0.6954	69.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4313	43.13%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.6178	61.78%
skin sensitisation	-	0.8336	83.36%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.6036	60.36%
Acute Oral Toxicity (c)	III	0.5181	51.81%
Estrogen receptor binding	+	0.6475	64.75%
Androgen receptor binding	+	0.6893	68.93%
Thyroid receptor binding	+	0.5675	56.75%
Glucocorticoid receptor binding	+	0.6404	64.04%
Aromatase binding	-	0.5892	58.92%
PPAR gamma	+	0.6231	62.31%
Honey bee toxicity	-	0.7809	78.09%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6550	65.50%
Fish aquatic toxicity	+	0.9165	91.65%

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	98.52%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.01%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.11%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.54%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.26%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.05%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.60%	91.11%
CHEMBL255	P29275	Adenosine A2b receptor	84.30%	98.59%
CHEMBL4208	P20618	Proteasome component C5	81.63%	90.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.45%	91.19%

Plants that contains it

• Garcinia cowa

Cross-Links

• PubChem: 139584851
• LOTUS: LTS0016815
• wikiData: Q105015683