Formaecin 2

Details

• Internal ID: 0f3724e3-b57f-4365-8f8a-f576a50d2b27
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[[(2S)-1-[(2S,3R)-2-[[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[[(2S)-1-[(2S)-2-[(2-amino-1-hydroxyethylidene)amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-4-hydroxy-4-iminobutanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1,3-dihydroxybutylidene]amino]hexanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-3-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-(1-hydroxyethylideneamino)-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-4-methylpentanoic acid
• SMILES (Canonical): CC(C)CC(C(=O)O)N=C(C(CCCNC(=N)N)N=C(C1CCCN1C(=O)C(CC2=CC=C(C=C2)O)N=C(C3CCCN3C(=O)C(C(C)OC4C(C(C(C(O4)CO)O)O)N=C(C)O)N=C(C5CCCN5C(=O)C(CCCCN)N=C(C(C(C)O)N=C(C(CC(=N)O)N=C(C(C(C)C)N=C(C6CCCN6C(=O)C(CC(=N)O)N=C(C7CCCN7C(=O)C(CCCNC(=N)N)N=C(CN)O)O)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]([C@@H](C(=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=N[C@@H]([C@@H](C)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)N=C(C)O)C(=O)N3CCC[C@H]3C(=N[C@@H](CC4=CC=C(C=C4)O)C(=O)N5CCC[C@H]5C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](CC(C)C)C(=O)O)O)O)O)O)O)N=C([C@H](CC(=N)O)N=C([C@H](C(C)C)N=C([C@@H]6CCCN6C(=O)[C@H](CC(=N)O)N=C([C@@H]7CCCN7C(=O)[C@H](CCCNC(=N)N)N=C(CN)O)O)O)O)O)O
• InChI: InChI=1S/C89H144N26O27/c1-43(2)37-56(86(139)140)107-72(125)50(18-10-30-98-88(94)95)102-74(127)57-20-13-34-113(57)83(136)54(38-48-25-27-49(119)28-26-48)105-76(129)59-22-16-36-115(59)85(138)68(46(6)141-87-69(100-47(7)118)71(124)70(123)62(42-116)142-87)110-78(131)61-24-14-33-112(61)82(135)52(17-8-9-29-90)103-80(133)67(45(5)117)109-73(126)53(39-63(92)120)104-79(132)66(44(3)4)108-77(130)60-23-15-35-114(60)84(137)55(40-64(93)121)106-75(128)58-21-12-32-111(58)81(134)51(101-65(122)41-91)19-11-31-99-89(96)97/h25-28,43-46,50-62,66-71,87,116-117,119,123-124H,8-24,29-42,90-91H2,1-7H3,(H2,92,120)(H2,93,121)(H,100,118)(H,101,122)(H,102,127)(H,103,133)(H,104,132)(H,105,129)(H,106,128)(H,107,125)(H,108,130)(H,109,126)(H,110,131)(H,139,140)(H4,94,95,98)(H4,96,97,99)/t45-,46-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62-,66+,67+,68+,69-,70+,71-,87+/m1/s1
• InChI Key: ZSNVMFMWLCAHPI-DAEKQIAQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈₉H₁₄₄N₂₆O₂₇
• Molecular Weight: 2010.30 g/mol
• Exact Mass: 2009.0694234 g/mol
• Topological Polar Surface Area (TPSA): 881.00 Ų
• XlogP: -2.80
• Atomic LogP (AlogP): 0.96
• H-Bond Acceptor: 30
• H-Bond Donor: 29
• Rotatable Bonds: 53

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5369	53.69%
Caco-2	-	0.8568	85.68%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Lysosomes	0.4517	45.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8135	81.35%
OATP1B3 inhibitior	+	0.9348	93.48%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9419	94.19%
P-glycoprotein inhibitior	+	0.7418	74.18%
P-glycoprotein substrate	+	0.8578	85.78%
CYP3A4 substrate	+	0.7501	75.01%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8415	84.15%
CYP3A4 inhibition	-	0.7673	76.73%
CYP2C9 inhibition	-	0.8895	88.95%
CYP2C19 inhibition	-	0.8773	87.73%
CYP2D6 inhibition	-	0.8726	87.26%
CYP1A2 inhibition	-	0.9021	90.21%
CYP2C8 inhibition	+	0.8061	80.61%
CYP inhibitory promiscuity	-	0.9624	96.24%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5812	58.12%
Eye corrosion	-	0.9850	98.50%
Eye irritation	-	0.8952	89.52%
Skin irritation	-	0.7641	76.41%
Skin corrosion	-	0.9269	92.69%
Ames mutagenesis	-	0.5654	56.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7174	71.74%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	-	0.5140	51.40%
skin sensitisation	-	0.8388	83.88%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	1.0000	100.00%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.8518	85.18%
Acute Oral Toxicity (c)	III	0.5701	57.01%
Estrogen receptor binding	-	0.6269	62.69%
Androgen receptor binding	+	0.7741	77.41%
Thyroid receptor binding	+	0.8281	82.81%
Glucocorticoid receptor binding	+	0.8524	85.24%
Aromatase binding	+	0.8307	83.07%
PPAR gamma	+	0.7829	78.29%
Honey bee toxicity	-	0.6467	64.67%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.7459	74.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.83%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.66%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.52%	96.09%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	99.11%	85.00%
CHEMBL2514	O95665	Neurotensin receptor 2	97.48%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.00%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.51%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.70%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	94.30%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.11%	93.56%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	93.89%	98.33%
CHEMBL4581	P52732	Kinesin-like protein 1	93.80%	93.18%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.57%	99.17%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	93.55%	96.21%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.24%	95.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.09%	95.89%
CHEMBL3437	Q16853	Amine oxidase, copper containing	92.93%	94.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.84%	96.47%
CHEMBL237	P41145	Kappa opioid receptor	91.69%	98.10%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.50%	90.71%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	91.28%	92.32%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.96%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.73%	96.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.83%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	89.60%	94.33%
CHEMBL4588	P22894	Matrix metalloproteinase 8	89.09%	94.66%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.04%	93.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.57%	97.21%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	87.52%	96.03%
CHEMBL340	P08684	Cytochrome P450 3A4	86.57%	91.19%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.95%	95.83%
CHEMBL2535	P11166	Glucose transporter	85.65%	98.75%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.61%	95.50%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.70%	93.10%
CHEMBL1075317	P61964	WD repeat-containing protein 5	83.67%	96.33%
CHEMBL1255126	O15151	Protein Mdm4	83.33%	90.20%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.98%	90.24%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.63%	100.00%
CHEMBL5028	O14672	ADAM10	81.60%	97.50%
CHEMBL220	P22303	Acetylcholinesterase	81.23%	94.45%
CHEMBL249	P25103	Neurokinin 1 receptor	81.23%	99.17%
CHEMBL5646	Q6L5J4	FML2_HUMAN	81.06%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 100978750
• LOTUS: LTS0009340
• wikiData: Q105382600