Pullularin F

Details

• Internal ID: 72575ad6-f0b1-4d95-b205-2cbbed463e42
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-(2-hydroxy-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]-methylamino]-3-methylpentanoyl]amino]-3-[4-(3-methylbut-2-enoxy)phenyl]propanoic acid
• SMILES (Canonical): CCC(C)C(C(=O)NC(CC1=CC=C(C=C1)OCC=C(C)C)C(=O)O)N(C)C(=O)C(CO)NC(=O)C2CCCN2C(=O)C(CC3=CC=CC=C3)O
• SMILES (Isomeric): CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCC=C(C)C)C(=O)O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)C(CC3=CC=CC=C3)O
• InChI: InChI=1S/C38H52N4O9/c1-6-25(4)33(35(46)39-29(38(49)50)21-27-14-16-28(17-15-27)51-20-18-24(2)3)41(5)36(47)30(23-43)40-34(45)31-13-10-19-42(31)37(48)32(44)22-26-11-8-7-9-12-26/h7-9,11-12,14-18,25,29-33,43-44H,6,10,13,19-23H2,1-5H3,(H,39,46)(H,40,45)(H,49,50)/t25-,29-,30-,31-,32?,33-/m0/s1
• InChI Key: HGRKCBGERCWAPT-AJLYFVEGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₂N₄O₉
• Molecular Weight: 708.80 g/mol
• Exact Mass: 708.37342925 g/mol
• Topological Polar Surface Area (TPSA): 186.00 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 2.09
• H-Bond Acceptor: 8
• H-Bond Donor: 5
• Rotatable Bonds: 18

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8948	89.48%
Caco-2	-	0.8621	86.21%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7421	74.21%
OATP2B1 inhibitior	+	0.5716	57.16%
OATP1B1 inhibitior	+	0.8364	83.64%
OATP1B3 inhibitior	+	0.9160	91.60%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9471	94.71%
P-glycoprotein inhibitior	+	0.7592	75.92%
P-glycoprotein substrate	+	0.7266	72.66%
CYP3A4 substrate	+	0.7322	73.22%
CYP2C9 substrate	-	0.6047	60.47%
CYP2D6 substrate	-	0.8330	83.30%
CYP3A4 inhibition	+	0.5314	53.14%
CYP2C9 inhibition	-	0.8191	81.91%
CYP2C19 inhibition	-	0.8518	85.18%
CYP2D6 inhibition	-	0.8692	86.92%
CYP1A2 inhibition	-	0.9145	91.45%
CYP2C8 inhibition	+	0.5233	52.33%
CYP inhibitory promiscuity	-	0.8919	89.19%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5534	55.34%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.9266	92.66%
Skin irritation	-	0.7679	76.79%
Skin corrosion	-	0.9286	92.86%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3839	38.39%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.5618	56.18%
skin sensitisation	-	0.8856	88.56%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.9138	91.38%
Acute Oral Toxicity (c)	III	0.6824	68.24%
Estrogen receptor binding	+	0.8331	83.31%
Androgen receptor binding	+	0.7307	73.07%
Thyroid receptor binding	+	0.5603	56.03%
Glucocorticoid receptor binding	+	0.6221	62.21%
Aromatase binding	+	0.5479	54.79%
PPAR gamma	+	0.7403	74.03%
Honey bee toxicity	-	0.7816	78.16%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9790	97.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.85%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	98.89%	90.17%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.39%	98.33%
CHEMBL3837	P07711	Cathepsin L	98.08%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.68%	96.09%
CHEMBL321	P14780	Matrix metalloproteinase 9	96.72%	92.12%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.65%	99.17%
CHEMBL4208	P20618	Proteasome component C5	94.90%	90.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.92%	97.64%
CHEMBL2514	O95665	Neurotensin receptor 2	93.91%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.74%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.46%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.82%	97.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.76%	93.56%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	90.93%	97.86%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.61%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	90.45%	91.19%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	90.25%	98.24%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.00%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.58%	97.09%
CHEMBL1907599	P05556	Integrin alpha-4/beta-1	88.40%	92.86%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.23%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.32%	100.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	86.24%	99.18%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.97%	96.00%
CHEMBL1873	P00750	Tissue-type plasminogen activator	84.85%	93.33%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.71%	97.50%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	84.70%	95.52%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.97%	95.50%
CHEMBL5028	O14672	ADAM10	82.20%	97.50%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	80.98%	97.43%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	80.97%	91.43%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583147
• LOTUS: LTS0020363
• wikiData: Q75054970