Moenomycin G

Details

• Internal ID: 776913db-ea36-418a-bcf2-1102341273a4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(4S)-5-[(4R)-3-acetamido-5-[(4R)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,5R)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-carbamoyl-3-hydroxy-6-phosphonooxyoxan-4-yl] carbamate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)NC(=O)C)OC3C(C(C(OC3OP(=O)(O)O)C(=O)N)O)OC(=O)N)COC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)O)OC5C(C(C(C(O5)C(=O)NC6=C(CCC6=O)O)O)O)O
• SMILES (Isomeric): CC1C([C@@H](C(C(O1)OC2[C@@H](C(C(OC2COC3C(C(C(C(O3)CO)O)O)O)OC4[C@H](C(C(OC4OP(=O)(O)O)C(=O)N)O)OC(=O)N)NC(=O)C)O)NC(=O)C)O)O[C@H]5C(C([C@H](C(O5)C(=O)NC6=C(CCC6=O)O)O)O)O
• InChI: InChI=1S/C40H62N5O31P/c1-8-27(70-38-25(58)22(55)23(56)31(73-38)34(61)45-15-11(49)4-5-12(15)50)19(52)16(43-9(2)47)35(67-8)71-28-14(7-66-37-24(57)21(54)18(51)13(6-46)68-37)69-36(17(20(28)53)44-10(3)48)74-32-29(75-40(42)62)26(59)30(33(41)60)72-39(32)76-77(63,64)65/h8,13-14,16-32,35-39,46,49,51-59H,4-7H2,1-3H3,(H2,41,60)(H2,42,62)(H,43,47)(H,44,48)(H,45,61)(H2,63,64,65)/t8?,13?,14?,16?,17?,18?,19-,20-,21?,22?,23-,24?,25?,26?,27?,28?,29+,30?,31?,32?,35?,36?,37?,38-,39?/m1/s1
• InChI Key: LJOHWCHJXFNADE-PNHRIPCMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₂N₅O₃₁P
• Molecular Weight: 1139.90 g/mol
• Exact Mass: 1139.3166372 g/mol
• Topological Polar Surface Area (TPSA): 572.00 Ų
• XlogP: -10.80
• Atomic LogP (AlogP): -10.64
• H-Bond Acceptor: 29
• H-Bond Donor: 18
• Rotatable Bonds: 18

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9354	93.54%
Caco-2	-	0.8598	85.98%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.6084	60.84%
OATP2B1 inhibitior	-	0.8630	86.30%
OATP1B1 inhibitior	+	0.8163	81.63%
OATP1B3 inhibitior	+	0.9405	94.05%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8299	82.99%
P-glycoprotein inhibitior	+	0.7382	73.82%
P-glycoprotein substrate	+	0.7133	71.33%
CYP3A4 substrate	+	0.7218	72.18%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8614	86.14%
CYP3A4 inhibition	-	0.6629	66.29%
CYP2C9 inhibition	-	0.8006	80.06%
CYP2C19 inhibition	-	0.7539	75.39%
CYP2D6 inhibition	-	0.8842	88.42%
CYP1A2 inhibition	-	0.8016	80.16%
CYP2C8 inhibition	+	0.6984	69.84%
CYP inhibitory promiscuity	-	0.9002	90.02%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5139	51.39%
Eye corrosion	-	0.9772	97.72%
Eye irritation	-	0.8978	89.78%
Skin irritation	-	0.7663	76.63%
Skin corrosion	-	0.9160	91.60%
Ames mutagenesis	-	0.5108	51.08%
Human Ether-a-go-go-Related Gene inhibition	+	0.7321	73.21%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	-	0.6341	63.41%
skin sensitisation	-	0.8309	83.09%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.5580	55.80%
Estrogen receptor binding	+	0.7714	77.14%
Androgen receptor binding	+	0.6474	64.74%
Thyroid receptor binding	+	0.6095	60.95%
Glucocorticoid receptor binding	+	0.7432	74.32%
Aromatase binding	+	0.5999	59.99%
PPAR gamma	+	0.7934	79.34%
Honey bee toxicity	-	0.6244	62.44%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	-	0.4742	47.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.84%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.95%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.81%	96.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	94.69%	96.21%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.91%	97.36%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	92.90%	87.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.20%	89.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	89.24%	81.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.82%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.68%	94.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.40%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.35%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	85.88%	92.50%
CHEMBL4530	P00488	Coagulation factor XIII	85.65%	96.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.95%	96.00%
CHEMBL340	P08684	Cytochrome P450 3A4	84.25%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.85%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	83.77%	94.73%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.60%	93.04%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.34%	94.45%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.33%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.96%	95.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.90%	100.00%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	81.67%	94.01%
CHEMBL2581	P07339	Cathepsin D	81.09%	98.95%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.00%	95.71%

Plants that contains it

• Piper sarmentosum

Cross-Links

• PubChem: 139583353
• LOTUS: LTS0158686
• wikiData: Q105329511