Guanidylfungin A

Details

• Internal ID: 2dfb33b1-e791-4ac3-9895-62d5d45bcbf7
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: 3-oxo-3-[[(10E,20E)-3,5,7,9,23,25,27,31,33,34,35-undecahydroxy-8,10,14,18,22,26,30-heptamethyl-15-[(E)-4-methyl-10-[(N'-methylcarbamimidoyl)amino]dec-4-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-19-yl]oxy]propanoic acid
• InChI: InChI=1S/C58H103N3O18/c1-32(16-13-11-12-14-23-61-57(59)60-10)24-37(6)54-36(5)18-15-17-35(4)53(73)39(8)46(66)27-42(63)25-41(62)26-43-28-48(68)55(74)58(76,79-43)31-49(69)34(3)19-21-44(64)38(7)47(67)29-45(65)33(2)20-22-50(40(9)56(75)78-54)77-52(72)30-51(70)71/h16-17,20,22,33-34,36-50,53-55,62-69,73-74,76H,11-15,18-19,21,23-31H2,1-10H3,(H,70,71)(H3,59,60,61)/b22-20+,32-16+,35-17+
• InChI Key: XORCVXSQCSUFAJ-SMBLPHJASA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₁₀₃N₃O₁₈
• Molecular Weight: 1130.40 g/mol
• Exact Mass: 1129.72366344 g/mol
• Topological Polar Surface Area (TPSA): 372.00 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 3.28
• H-Bond Acceptor: 18
• H-Bond Donor: 14
• Rotatable Bonds: 12

Synonyms

• 94116-22-0
• Guanidylfungin A
• SCHEMBL29885065

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7330	73.30%
Caco-2	-	0.8629	86.29%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5557	55.57%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8162	81.62%
OATP1B3 inhibitior	+	0.9340	93.40%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9802	98.02%
P-glycoprotein inhibitior	+	0.7435	74.35%
P-glycoprotein substrate	+	0.8641	86.41%
CYP3A4 substrate	+	0.7476	74.76%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8765	87.65%
CYP3A4 inhibition	-	0.9337	93.37%
CYP2C9 inhibition	-	0.8198	81.98%
CYP2C19 inhibition	-	0.8103	81.03%
CYP2D6 inhibition	-	0.8852	88.52%
CYP1A2 inhibition	-	0.7953	79.53%
CYP2C8 inhibition	+	0.8042	80.42%
CYP inhibitory promiscuity	-	0.9902	99.02%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5881	58.81%
Eye corrosion	-	0.9818	98.18%
Eye irritation	-	0.8997	89.97%
Skin irritation	-	0.7307	73.07%
Skin corrosion	-	0.9167	91.67%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7009	70.09%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	+	0.5927	59.27%
skin sensitisation	-	0.8073	80.73%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.8080	80.80%
Acute Oral Toxicity (c)	III	0.5712	57.12%
Estrogen receptor binding	+	0.8239	82.39%
Androgen receptor binding	+	0.7188	71.88%
Thyroid receptor binding	+	0.6408	64.08%
Glucocorticoid receptor binding	+	0.7948	79.48%
Aromatase binding	+	0.6163	61.63%
PPAR gamma	+	0.8390	83.90%
Honey bee toxicity	-	0.6105	61.05%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	-	0.3898	38.98%

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	99.80%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	99.04%	96.38%
CHEMBL2581	P07339	Cathepsin D	98.61%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.57%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.86%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	94.72%	96.47%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.35%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.94%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	93.58%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.79%	96.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.43%	97.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.97%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.50%	100.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	90.67%	95.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.77%	93.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	89.39%	94.33%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	87.44%	97.31%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.21%	93.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.68%	95.89%
CHEMBL261	P00915	Carbonic anhydrase I	86.17%	96.76%
CHEMBL2514	O95665	Neurotensin receptor 2	86.12%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.96%	96.90%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.57%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.93%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.91%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.13%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	83.89%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.59%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.38%	86.33%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	83.31%	96.25%
CHEMBL4506	Q96EB6	NAD-dependent deacetylase sirtuin 1	82.65%	88.33%
CHEMBL4581	P52732	Kinesin-like protein 1	82.23%	93.18%
CHEMBL4588	P22894	Matrix metalloproteinase 8	81.95%	94.66%
CHEMBL5028	O14672	ADAM10	81.86%	97.50%
CHEMBL2179	P04062	Beta-glucocerebrosidase	81.12%	85.31%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.78%	92.32%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.45%	89.34%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.45%	95.83%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6442068
• LOTUS: LTS0129945
• wikiData: Q105337882