Mannopeptimycin beta

Details

• Internal ID: c9c162f4-3223-4a07-bc13-141167e649c1
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (3S,6R,12R,15S)-9-[(S)-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-hydroxymethyl]-6-[(R)-[(4S)-2-amino-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-15-[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
• SMILES (Canonical): CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CO)C(C2CN=C(N2C3C(C(C(C(O3)CO)O)O)O)N)O)C(C4CN=C(N4)N)O)CC5=CC=C(C=C5)O)C6=CC=CC=C6
• SMILES (Isomeric): C[C@H]([C@H]1C(=O)N[C@@H](C(=O)NC(C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CO)[C@H]([C@@H]2CN=C(N2[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)N)O)[C@H]([C@@H]4CN=C(N4)N)O)CC5=CC=C(C=C5)O)C6=CC=CC=C6
• InChI: InChI=1S/C42H58N12O15/c1-17(19-5-3-2-4-6-19)27-37(66)48-21(11-18-7-9-20(57)10-8-18)36(65)52-28(30(59)22-12-46-41(43)50-22)39(68)53-29(38(67)49-23(15-55)35(64)45-14-26(58)51-27)31(60)24-13-47-42(44)54(24)40-34(63)33(62)32(61)25(16-56)69-40/h2-10,17,21-25,27-34,40,55-57,59-63H,11-16H2,1H3,(H2,44,47)(H,45,64)(H,48,66)(H,49,67)(H,51,58)(H,52,65)(H,53,68)(H3,43,46,50)/t17-,21+,22-,23-,24-,25+,27-,28?,29+,30-,31-,32+,33-,34-,40-/m0/s1
• InChI Key: YBILMIDCJFLBHS-QVYPULOLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₅₈N₁₂O₁₅
• Molecular Weight: 971.00 g/mol
• Exact Mass: 970.41445919 g/mol
• Topological Polar Surface Area (TPSA): 438.00 Ų
• XlogP: -5.10
• Atomic LogP (AlogP): -8.91
• H-Bond Acceptor: 21
• H-Bond Donor: 17
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4603	46.03%
Caco-2	-	0.8683	86.83%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Nucleus	0.4196	41.96%
OATP2B1 inhibitior	-	0.7176	71.76%
OATP1B1 inhibitior	+	0.8376	83.76%
OATP1B3 inhibitior	+	0.9422	94.22%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8279	82.79%
BSEP inhibitior	+	0.7641	76.41%
P-glycoprotein inhibitior	+	0.7374	73.74%
P-glycoprotein substrate	+	0.8165	81.65%
CYP3A4 substrate	+	0.7202	72.02%
CYP2C9 substrate	-	0.7987	79.87%
CYP2D6 substrate	-	0.8405	84.05%
CYP3A4 inhibition	-	0.9198	91.98%
CYP2C9 inhibition	-	0.9140	91.40%
CYP2C19 inhibition	-	0.9038	90.38%
CYP2D6 inhibition	-	0.9021	90.21%
CYP1A2 inhibition	-	0.8940	89.40%
CYP2C8 inhibition	+	0.7257	72.57%
CYP inhibitory promiscuity	-	0.9872	98.72%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5809	58.09%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.9016	90.16%
Skin irritation	-	0.7580	75.80%
Skin corrosion	-	0.9338	93.38%
Ames mutagenesis	-	0.6537	65.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.6570	65.70%
Micronuclear	+	0.9700	97.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.8235	82.35%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.8871	88.71%
Acute Oral Toxicity (c)	III	0.5996	59.96%
Estrogen receptor binding	+	0.7432	74.32%
Androgen receptor binding	+	0.7174	71.74%
Thyroid receptor binding	+	0.6547	65.47%
Glucocorticoid receptor binding	+	0.6552	65.52%
Aromatase binding	+	0.5812	58.12%
PPAR gamma	+	0.7512	75.12%
Honey bee toxicity	-	0.6891	68.91%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	-	0.6425	64.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.88%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.36%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.73%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.83%	91.11%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.80%	90.08%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.60%	85.14%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	95.06%	93.10%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.30%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.53%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.03%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.80%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.87%	95.89%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	89.53%	95.64%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.42%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	88.89%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	88.82%	94.73%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	88.55%	89.44%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.20%	95.50%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	87.89%	89.67%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.52%	91.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.49%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.38%	94.00%
CHEMBL4447	Q9Y337	Kallikrein 5	85.59%	87.50%
CHEMBL3384	Q16512	Protein kinase N1	84.88%	80.71%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.70%	90.93%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	83.63%	95.48%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	83.24%	99.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.21%	93.00%
CHEMBL220	P22303	Acetylcholinesterase	81.74%	94.45%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	81.23%	95.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.67%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587235
• LOTUS: LTS0077730
• wikiData: Q77560852