Iturin C3

Details

• Internal ID: a7698a22-822f-4125-a8c1-720f71d066e9
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: 2-[(3S,6S,9S,12S,19S,22S,25S)-6,22-bis(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-16-(11-methyldodecyl)-2,5,8,11,14,18,21,24-octaoxo-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-12-yl]acetic acid
• InChI: InChI=1S/C50H77N11O15/c1-28(2)12-9-7-5-3-4-6-8-10-13-30-23-42(67)55-36(26-43(68)69)47(73)57-33(22-29-15-17-31(63)18-16-29)44(70)58-34(24-40(52)65)45(71)56-32(19-20-39(51)64)50(76)61-21-11-14-38(61)49(75)59-35(25-41(53)66)46(72)60-37(27-62)48(74)54-30/h15-18,28,30,32-38,62-63H,3-14,19-27H2,1-2H3,(H2,51,64)(H2,52,65)(H2,53,66)(H,54,74)(H,55,67)(H,56,71)(H,57,73)(H,58,70)(H,59,75)(H,60,72)(H,68,69)/t30?,32-,33-,34-,35-,36-,37-,38-/m0/s1
• InChI Key: QUXLPJFBZHRAAF-NDXBOBJVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₇₇N₁₁O₁₅
• Molecular Weight: 1072.20 g/mol
• Exact Mass: 1071.56006079 g/mol
• Topological Polar Surface Area (TPSA): 431.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): -2.24
• H-Bond Acceptor: 14
• H-Bond Donor: 13
• Rotatable Bonds: 23

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7949	79.49%
Caco-2	-	0.8639	86.39%
Blood Brain Barrier	-	0.9500	95.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.4541	45.41%
OATP2B1 inhibitior	-	0.7203	72.03%
OATP1B1 inhibitior	+	0.8817	88.17%
OATP1B3 inhibitior	+	0.9344	93.44%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9169	91.69%
P-glycoprotein inhibitior	+	0.7427	74.27%
P-glycoprotein substrate	+	0.8756	87.56%
CYP3A4 substrate	+	0.6951	69.51%
CYP2C9 substrate	+	0.8063	80.63%
CYP2D6 substrate	-	0.8293	82.93%
CYP3A4 inhibition	-	0.9601	96.01%
CYP2C9 inhibition	-	0.9385	93.85%
CYP2C19 inhibition	-	0.8978	89.78%
CYP2D6 inhibition	-	0.9136	91.36%
CYP1A2 inhibition	-	0.9480	94.80%
CYP2C8 inhibition	+	0.6414	64.14%
CYP inhibitory promiscuity	-	0.9715	97.15%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6390	63.90%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.8983	89.83%
Skin irritation	-	0.7823	78.23%
Skin corrosion	-	0.9271	92.71%
Ames mutagenesis	-	0.6770	67.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6456	64.56%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	+	0.5409	54.09%
skin sensitisation	-	0.8787	87.87%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.6940	69.40%
Acute Oral Toxicity (c)	III	0.5510	55.10%
Estrogen receptor binding	+	0.7814	78.14%
Androgen receptor binding	+	0.6475	64.75%
Thyroid receptor binding	-	0.5126	51.26%
Glucocorticoid receptor binding	-	0.4777	47.77%
Aromatase binding	+	0.6279	62.79%
PPAR gamma	+	0.7164	71.64%
Honey bee toxicity	-	0.8530	85.30%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.8011	80.11%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.87%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.17%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.08%	94.45%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	96.86%	82.38%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.24%	90.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.78%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.58%	95.89%
CHEMBL3524	P56524	Histone deacetylase 4	94.91%	92.97%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	94.24%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.18%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.10%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.73%	90.71%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.70%	97.64%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.36%	100.00%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	90.79%	97.43%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.98%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.60%	97.29%
CHEMBL2514	O95665	Neurotensin receptor 2	87.17%	100.00%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	87.03%	94.01%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.51%	82.69%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	85.96%	85.00%
CHEMBL1902	P62942	FK506-binding protein 1A	85.21%	97.05%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.15%	85.14%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	84.42%	95.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.76%	95.50%
CHEMBL236	P41143	Delta opioid receptor	83.19%	99.35%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.83%	96.47%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	82.56%	96.03%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.00%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.91%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	80.88%	91.19%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.68%	92.32%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.54%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584954
• LOTUS: LTS0117886
• wikiData: Q77378925