Malonylniphimycin

Details

• Internal ID: e2c20ab8-2b04-4a29-9967-168a7d2edd57
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: 3-[[(10Z,12Z,20Z)-35-(2-carboxyacetyl)oxy-5,7,9,19,23,25,27,31,33,34-decahydroxy-14,18,22,26,30-pentamethyl-15-[(E)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid
• InChI: InChI=1S/C61H103N3O21/c1-35(17-13-11-9-10-12-16-24-64-60(62)63-8)25-39(5)57-38(4)18-14-15-19-42(65)26-43(66)27-44(67)28-45(82-55(77)32-53(73)74)29-46-30-52(83-56(78)33-54(75)76)58(79)61(81,85-46)34-51(72)37(3)21-22-47(68)40(6)50(71)31-49(70)36(2)20-23-48(69)41(7)59(80)84-57/h9-10,14-15,18-20,23,35-52,57-58,65-72,79,81H,11-13,16-17,21-22,24-34H2,1-8H3,(H,73,74)(H,75,76)(H3,62,63,64)/b10-9+,18-14-,19-15-,23-20-
• InChI Key: YUIKWBAVBDCXTC-SSMOIPJNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₁₀₃N₃O₂₁
• Molecular Weight: 1214.50 g/mol
• Exact Mass: 1213.70840730 g/mol
• Topological Polar Surface Area (TPSA): 415.00 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 3.08
• H-Bond Acceptor: 20
• H-Bond Donor: 14
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8140	81.40%
Caco-2	-	0.8595	85.95%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5243	52.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8072	80.72%
OATP1B3 inhibitior	+	0.9330	93.30%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9857	98.57%
P-glycoprotein inhibitior	+	0.7435	74.35%
P-glycoprotein substrate	+	0.8584	85.84%
CYP3A4 substrate	+	0.7490	74.90%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8818	88.18%
CYP3A4 inhibition	-	0.9076	90.76%
CYP2C9 inhibition	-	0.8503	85.03%
CYP2C19 inhibition	-	0.8345	83.45%
CYP2D6 inhibition	-	0.8854	88.54%
CYP1A2 inhibition	-	0.8413	84.13%
CYP2C8 inhibition	+	0.7846	78.46%
CYP inhibitory promiscuity	-	0.9948	99.48%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6083	60.83%
Eye corrosion	-	0.9823	98.23%
Eye irritation	-	0.8979	89.79%
Skin irritation	-	0.7384	73.84%
Skin corrosion	-	0.9170	91.70%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7873	78.73%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.8122	81.22%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.7867	78.67%
Acute Oral Toxicity (c)	III	0.5685	56.85%
Estrogen receptor binding	+	0.7878	78.78%
Androgen receptor binding	+	0.7034	70.34%
Thyroid receptor binding	+	0.6408	64.08%
Glucocorticoid receptor binding	+	0.7959	79.59%
Aromatase binding	+	0.5436	54.36%
PPAR gamma	+	0.8223	82.23%
Honey bee toxicity	-	0.6369	63.69%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	-	0.4761	47.61%

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	99.92%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	98.95%	96.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.52%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.28%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	96.87%	89.63%
CHEMBL221	P23219	Cyclooxygenase-1	96.45%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.94%	97.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	95.85%	94.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.32%	95.56%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	93.49%	94.23%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.61%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.39%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.50%	96.47%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	89.81%	97.31%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.81%	96.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	89.64%	96.90%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.22%	93.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.97%	94.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.67%	95.89%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.54%	94.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.21%	99.17%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	87.32%	94.97%
CHEMBL2514	O95665	Neurotensin receptor 2	87.07%	100.00%
CHEMBL261	P00915	Carbonic anhydrase I	86.99%	96.76%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.47%	95.17%
CHEMBL340	P08684	Cytochrome P450 3A4	86.40%	91.19%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	86.15%	95.71%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	85.31%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.11%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.81%	93.56%
CHEMBL5028	O14672	ADAM10	83.33%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.33%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.27%	96.77%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.02%	100.00%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	82.31%	92.32%
CHEMBL5646	Q6L5J4	FML2_HUMAN	81.99%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.69%	90.71%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.80%	91.07%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	80.67%	96.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584425
• LOTUS: LTS0138610
• wikiData: Q77368717