Muraminomicin C

Details

• Internal ID: 8240bc4f-8fee-49e0-8586-fead403fbe54
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
• IUPAC Name: 2-[[(2S,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy-[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-6-[3-[5-[4-(3-carboxypropanoyloxy)-6-ethyl-3,5-dimethoxyoxan-2-yl]oxy-3-methyl-5-oxopentanoyl]oxytetradec-5-enoyloxy]-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid
• SMILES (Canonical): CCCCCCCCC=CCC(CC(=O)OC1CN(C(C(=O)N(C1C(=O)O)C)C(C2C(CC(O2)N3C=CC(=O)NC3=O)O)OC4CC(C(O4)CN)O)C)OC(=O)CC(C)CC(=O)OC5C(C(C(C(O5)CC)OC)OC(=O)CCC(=O)O)OC
• SMILES (Isomeric): CCCCCCCCC=CCC(CC(=O)OC1CN(C(C(=O)N(C1C(=O)O)C)C([C@@H]2[C@H](C[C@@H](O2)N3C=CC(=O)NC3=O)O)O[C@H]4C[C@@H]([C@H](O4)CN)O)C)OC(=O)CC(C)CC(=O)OC5C(C(C(C(O5)CC)OC)OC(=O)CCC(=O)O)OC
• InChI: InChI=1S/C55H85N5O23/c1-8-10-11-12-13-14-15-16-17-18-31(76-41(67)23-30(3)24-42(68)82-54-51(75-7)50(48(74-6)34(9-2)79-54)81-40(66)20-19-39(64)65)25-43(69)77-36-29-58(4)46(52(70)59(5)45(36)53(71)72)49(83-44-27-32(61)35(28-56)78-44)47-33(62)26-38(80-47)60-22-21-37(63)57-55(60)73/h16-17,21-22,30-36,38,44-51,54,61-62H,8-15,18-20,23-29,56H2,1-7H3,(H,64,65)(H,71,72)(H,57,63,73)/t30?,31?,32-,33-,34?,35+,36?,38+,44-,45?,46?,47-,48?,49?,50?,51?,54?/m0/s1
• InChI Key: JZHBYXXEEOMUJD-IPSUJDRFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₈₅N₅O₂₃
• Molecular Weight: 1184.30 g/mol
• Exact Mass: 1183.56353398 g/mol
• Topological Polar Surface Area (TPSA): 375.00 Ų
• XlogP: -2.20
• Atomic LogP (AlogP): 1.04
• H-Bond Acceptor: 24
• H-Bond Donor: 6
• Rotatable Bonds: 32

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8981	89.81%
Caco-2	-	0.8604	86.04%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Nucleus	0.3804	38.04%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7942	79.42%
OATP1B3 inhibitior	+	0.9262	92.62%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7811	78.11%
BSEP inhibitior	+	0.9656	96.56%
P-glycoprotein inhibitior	+	0.7443	74.43%
P-glycoprotein substrate	+	0.8291	82.91%
CYP3A4 substrate	+	0.7532	75.32%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8551	85.51%
CYP3A4 inhibition	+	0.6296	62.96%
CYP2C9 inhibition	-	0.7615	76.15%
CYP2C19 inhibition	-	0.8626	86.26%
CYP2D6 inhibition	-	0.8263	82.63%
CYP1A2 inhibition	-	0.8823	88.23%
CYP2C8 inhibition	+	0.8053	80.53%
CYP inhibitory promiscuity	-	0.7668	76.68%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5969	59.69%
Eye corrosion	-	0.9849	98.49%
Eye irritation	-	0.8976	89.76%
Skin irritation	-	0.7819	78.19%
Skin corrosion	-	0.9307	93.07%
Ames mutagenesis	-	0.6678	66.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7284	72.84%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.8753	87.53%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.9115	91.15%
Acute Oral Toxicity (c)	III	0.6047	60.47%
Estrogen receptor binding	+	0.7557	75.57%
Androgen receptor binding	+	0.7593	75.93%
Thyroid receptor binding	+	0.6595	65.95%
Glucocorticoid receptor binding	+	0.7689	76.89%
Aromatase binding	+	0.6477	64.77%
PPAR gamma	+	0.8078	80.78%
Honey bee toxicity	-	0.6574	65.74%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5365	53.65%
Fish aquatic toxicity	+	0.8323	83.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.78%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.76%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.71%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	98.24%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.20%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	96.24%	90.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	95.48%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	94.61%	92.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	93.52%	93.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.78%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.49%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.99%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.35%	91.11%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	88.96%	94.08%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.96%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	88.81%	91.19%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.12%	96.47%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.09%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	87.88%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.41%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.92%	99.23%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	86.64%	91.83%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.70%	97.29%
CHEMBL4588	P22894	Matrix metalloproteinase 8	84.35%	94.66%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	83.84%	95.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.35%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.16%	90.71%
CHEMBL1781	P11387	DNA topoisomerase I	82.48%	97.00%
CHEMBL3401	O75469	Pregnane X receptor	82.31%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.20%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.53%	85.14%
CHEMBL3820	P35557	Hexokinase type IV	81.18%	91.96%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	80.34%	83.00%
CHEMBL1907	P15144	Aminopeptidase N	80.30%	93.31%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720727
• LOTUS: LTS0178115
• wikiData: Q105137398