Iturin F1

Details

• Internal ID: fb9918e1-a670-43cc-af5c-129aa736f769
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: 3-[(3S,6R,9R,12S,16R,19S,22R,25S,27R)-6,12,22-tris(2-amino-2-oxoethyl)-27-hydroxy-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-16-(12-methyltridecyl)-2,5,8,11,14,18,21,24-octaoxo-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide
• InChI: InChI=1S/C51H80N12O15/c1-28(2)12-10-8-6-4-3-5-7-9-11-13-30-21-44(71)57-35(23-41(53)68)46(73)59-34(20-29-14-16-31(65)17-15-29)45(72)60-36(24-42(54)69)47(74)58-33(18-19-40(52)67)51(78)63-26-32(66)22-39(63)50(77)61-37(25-43(55)70)48(75)62-38(27-64)49(76)56-30/h14-17,28,30,32-39,64-66H,3-13,18-27H2,1-2H3,(H2,52,67)(H2,53,68)(H2,54,69)(H2,55,70)(H,56,76)(H,57,71)(H,58,74)(H,59,73)(H,60,72)(H,61,77)(H,62,75)/t30-,32-,33+,34-,35+,36-,37-,38+,39+/m1/s1
• InChI Key: UFQYRXYRYVTWRS-YNBSXFTPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₀N₁₂O₁₅
• Molecular Weight: 1101.30 g/mol
• Exact Mass: 1100.58660989 g/mol
• Topological Polar Surface Area (TPSA): 457.00 Ų
• XlogP: -1.20
• Atomic LogP (AlogP): -3.48
• H-Bond Acceptor: 15
• H-Bond Donor: 14
• Rotatable Bonds: 24

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9003	90.03%
Caco-2	-	0.8628	86.28%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.4893	48.93%
OATP2B1 inhibitior	-	0.8608	86.08%
OATP1B1 inhibitior	+	0.8556	85.56%
OATP1B3 inhibitior	+	0.9348	93.48%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9647	96.47%
P-glycoprotein inhibitior	+	0.7432	74.32%
P-glycoprotein substrate	+	0.8891	88.91%
CYP3A4 substrate	+	0.6975	69.75%
CYP2C9 substrate	-	0.5936	59.36%
CYP2D6 substrate	-	0.7877	78.77%
CYP3A4 inhibition	-	0.9507	95.07%
CYP2C9 inhibition	-	0.9354	93.54%
CYP2C19 inhibition	-	0.8973	89.73%
CYP2D6 inhibition	-	0.9073	90.73%
CYP1A2 inhibition	-	0.9607	96.07%
CYP2C8 inhibition	+	0.6687	66.87%
CYP inhibitory promiscuity	-	0.9797	97.97%
UGT catelyzed	+	0.9159	91.59%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6527	65.27%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.8978	89.78%
Skin irritation	-	0.7785	77.85%
Skin corrosion	-	0.9201	92.01%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3609	36.09%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	-	0.5194	51.94%
skin sensitisation	-	0.8786	87.86%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.5832	58.32%
Acute Oral Toxicity (c)	III	0.6025	60.25%
Estrogen receptor binding	+	0.7568	75.68%
Androgen receptor binding	+	0.7020	70.20%
Thyroid receptor binding	-	0.5320	53.20%
Glucocorticoid receptor binding	-	0.5088	50.88%
Aromatase binding	+	0.6482	64.82%
PPAR gamma	+	0.7216	72.16%
Honey bee toxicity	-	0.7988	79.88%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.6963	69.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.69%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.22%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.19%	94.45%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	96.74%	97.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.42%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.97%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	95.75%	97.79%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.28%	90.08%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.53%	90.71%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.96%	82.69%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.31%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	92.67%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.18%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.12%	97.25%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	91.54%	82.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.07%	95.89%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	90.75%	97.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.51%	93.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	90.11%	97.64%
CHEMBL236	P41143	Delta opioid receptor	89.39%	99.35%
CHEMBL299	P17252	Protein kinase C alpha	89.25%	98.03%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	88.82%	94.01%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	88.46%	85.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	87.56%	95.00%
CHEMBL4040	P28482	MAP kinase ERK2	87.31%	83.82%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.38%	92.86%
CHEMBL2514	O95665	Neurotensin receptor 2	86.13%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.03%	95.89%
CHEMBL3045	P05771	Protein kinase C beta	83.62%	97.63%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.77%	92.32%
CHEMBL340	P08684	Cytochrome P450 3A4	80.52%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590367
• LOTUS: LTS0257225
• wikiData: Q105272040