Guanidylfungin B

Details

• Internal ID: ef5b634b-c823-44a3-a1b4-f275c856a241
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: 3-[[(10E,20E)-15-[(E)-10-(diaminomethylideneamino)-4-methyldec-4-en-2-yl]-3,5,7,9,23,25,27,31,33,34,35-undecahydroxy-8,10,14,18,22,26,30-heptamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-19-yl]oxy]-3-oxopropanoic acid
• InChI: InChI=1S/C57H101N3O18/c1-31(15-12-10-11-13-22-60-56(58)59)23-36(6)53-35(5)17-14-16-34(4)52(72)38(8)45(65)26-41(62)24-40(61)25-42-27-47(67)54(73)57(75,78-42)30-48(68)33(3)18-20-43(63)37(7)46(66)28-44(64)32(2)19-21-49(39(9)55(74)77-53)76-51(71)29-50(69)70/h15-16,19,21,32-33,35-49,52-54,61-68,72-73,75H,10-14,17-18,20,22-30H2,1-9H3,(H,69,70)(H4,58,59,60)/b21-19+,31-15+,34-16+
• InChI Key: DVNBCGGJVDKDQA-UCNQLLDXSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₁₀₁N₃O₁₈
• Molecular Weight: 1116.40 g/mol
• Exact Mass: 1115.70801338 g/mol
• Topological Polar Surface Area (TPSA): 386.00 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.02
• H-Bond Acceptor: 18
• H-Bond Donor: 14
• Rotatable Bonds: 12

Synonyms

• 94116-20-8
• 3-[[(10E,20E)-15-[(E)-10-(diaminomethylideneamino)-4-methyldec-4-en-2-yl]-3,5,7,9,23,25,27,31,33,34,35-undecahydroxy-8,10,14,18,22,26,30-heptamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-19-yl]oxy]-3-oxopropanoic acid
• Guanidylfungin A, N-demethyl-, (9alpha,11alpha,13E,15S)-
• 3-(((10E,20E)-15-((E)-10-(diaminomethylideneamino)-4-methyldec-4-en-2-yl)-3,5,7,9,23,25,27,31,33,34,35-undecahydroxy-8,10,14,18,22,26,30-heptamethyl-17-oxo-16,37-dioxabicyclo(31.3.1)heptatriaconta-10,20-dien-19-yl)oxy)-3-oxopropanoic acid
• RefChem:144667

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6840	68.40%
Caco-2	-	0.8632	86.32%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6251	62.51%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8082	80.82%
OATP1B3 inhibitior	+	0.9327	93.27%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9620	96.20%
P-glycoprotein inhibitior	+	0.7430	74.30%
P-glycoprotein substrate	+	0.8494	84.94%
CYP3A4 substrate	+	0.7452	74.52%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8765	87.65%
CYP3A4 inhibition	-	0.9437	94.37%
CYP2C9 inhibition	-	0.8306	83.06%
CYP2C19 inhibition	-	0.8073	80.73%
CYP2D6 inhibition	-	0.8958	89.58%
CYP1A2 inhibition	-	0.7886	78.86%
CYP2C8 inhibition	+	0.8116	81.16%
CYP inhibitory promiscuity	-	0.9889	98.89%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5820	58.20%
Eye corrosion	-	0.9818	98.18%
Eye irritation	-	0.8999	89.99%
Skin irritation	-	0.7230	72.30%
Skin corrosion	-	0.9158	91.58%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7003	70.03%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	+	0.6177	61.77%
skin sensitisation	-	0.8120	81.20%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.6215	62.15%
Acute Oral Toxicity (c)	III	0.5768	57.68%
Estrogen receptor binding	+	0.8079	80.79%
Androgen receptor binding	+	0.7012	70.12%
Thyroid receptor binding	+	0.6459	64.59%
Glucocorticoid receptor binding	+	0.7870	78.70%
Aromatase binding	+	0.6039	60.39%
PPAR gamma	+	0.8313	83.13%
Honey bee toxicity	-	0.6202	62.02%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.8286	82.86%

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	99.77%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.91%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	97.10%	96.38%
CHEMBL2581	P07339	Cathepsin D	96.42%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.12%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	95.63%	96.47%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.54%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.95%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.44%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.65%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	91.07%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.53%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.51%	93.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.15%	96.77%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.41%	93.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.34%	97.21%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	88.27%	83.57%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.74%	86.33%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	87.28%	95.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.90%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.31%	85.14%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.93%	94.33%
CHEMBL299	P17252	Protein kinase C alpha	84.57%	98.03%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.10%	95.50%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.02%	89.34%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.29%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	81.53%	94.73%
CHEMBL4581	P52732	Kinesin-like protein 1	81.52%	93.18%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.41%	100.00%
CHEMBL2514	O95665	Neurotensin receptor 2	81.02%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.82%	96.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6444089
• LOTUS: LTS0237106
• wikiData: Q105104538