Lucentamycin B

Details

• Internal ID: 0e8e60da-e973-433d-80ee-9dbb6202140c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S)-2-[[(2S,3R,4E)-1-[(2S)-6-(diaminomethylideneamino)-2-(3-methylbutanoylamino)hexanoyl]-4-ethylidene-3-methylpyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
• InChI: InChI=1S/C31H45N7O5/c1-5-20-17-38(29(41)24(36-26(39)14-18(2)3)12-8-9-13-34-31(32)33)27(19(20)4)28(40)37-25(30(42)43)15-21-16-35-23-11-7-6-10-22(21)23/h5-7,10-11,16,18-19,24-25,27,35H,8-9,12-15,17H2,1-4H3,(H,36,39)(H,37,40)(H,42,43)(H4,32,33,34)/b20-5-/t19-,24+,25+,27+/m1/s1
• InChI Key: FVSHJVLTICYBGI-ZLDZAVGASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₅N₇O₅
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.34821756 g/mol
• Topological Polar Surface Area (TPSA): 196.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.05
• H-Bond Acceptor: 5
• H-Bond Donor: 6
• Rotatable Bonds: 14

Synonyms

• RefChem:924953
• (2S)-2-(((2S,3R,4E)-1-((2S)-6-(diaminomethylideneamino)-2-(3-methylbutanoylamino)hexanoyl)-4-ethylidene-3-methylpyrrolidine-2-carbonyl)amino)-3-(1H-indol-3-yl)propanoic acid
• (2S)-2-(((2S,3R,4E)-1-((2S)-6-(diaminomethylideneamino)-2-(3-methylbutanoylamino)hexanoyl)-4-ethylidene-3-methylpyrrolidine-2-carbonyl)amino)-4-methylpentanoic acid
• (2S)-2-(((2S,3R,4Z)-1-((2S)-6-(diaminomethylideneamino)-2-(3-methylbutanoylamino)hexanoyl)-4-ethylidene-3-methylpyrrolidine-2-carbonyl)amino)-4-methylpentanoic acid
• CHEMBL404009
• SCHEMBL29884309

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9038	90.38%
Caco-2	-	0.8720	87.20%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5808	58.08%
OATP2B1 inhibitior	-	0.5709	57.09%
OATP1B1 inhibitior	+	0.8518	85.18%
OATP1B3 inhibitior	+	0.9321	93.21%
MATE1 inhibitior	-	0.6440	64.40%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9421	94.21%
P-glycoprotein inhibitior	+	0.7594	75.94%
P-glycoprotein substrate	+	0.8073	80.73%
CYP3A4 substrate	+	0.7095	70.95%
CYP2C9 substrate	-	0.5998	59.98%
CYP2D6 substrate	-	0.8371	83.71%
CYP3A4 inhibition	-	0.6213	62.13%
CYP2C9 inhibition	-	0.7173	71.73%
CYP2C19 inhibition	-	0.7105	71.05%
CYP2D6 inhibition	-	0.9062	90.62%
CYP1A2 inhibition	-	0.7368	73.68%
CYP2C8 inhibition	+	0.5419	54.19%
CYP inhibitory promiscuity	-	0.9250	92.50%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5949	59.49%
Eye corrosion	-	0.9850	98.50%
Eye irritation	-	0.9487	94.87%
Skin irritation	-	0.7642	76.42%
Skin corrosion	-	0.9190	91.90%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4774	47.74%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	-	0.6676	66.76%
skin sensitisation	-	0.8481	84.81%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.8218	82.18%
Acute Oral Toxicity (c)	III	0.5904	59.04%
Estrogen receptor binding	+	0.7663	76.63%
Androgen receptor binding	+	0.5691	56.91%
Thyroid receptor binding	+	0.6365	63.65%
Glucocorticoid receptor binding	+	0.7111	71.11%
Aromatase binding	+	0.6081	60.81%
PPAR gamma	+	0.7623	76.23%
Honey bee toxicity	-	0.7809	78.09%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9828	98.28%

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	99.30%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.28%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.36%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.84%	95.56%
CHEMBL1255126	O15151	Protein Mdm4	96.42%	90.20%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	96.00%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.91%	94.45%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	94.72%	89.62%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	93.45%	98.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.62%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.39%	96.00%
CHEMBL2535	P11166	Glucose transporter	91.00%	98.75%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.32%	96.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.94%	97.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.91%	97.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.51%	89.00%
CHEMBL3837	P07711	Cathepsin L	88.47%	96.61%
CHEMBL5028	O14672	ADAM10	87.78%	97.50%
CHEMBL4644	P41968	Melanocortin receptor 3	87.31%	99.52%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.72%	93.99%
CHEMBL3310	Q96DB2	Histone deacetylase 11	86.66%	88.56%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	86.52%	91.81%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	85.73%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.96%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.99%	93.56%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	83.68%	97.23%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.50%	100.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	83.42%	97.64%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	82.92%	83.10%
CHEMBL261	P00915	Carbonic anhydrase I	82.33%	96.76%
CHEMBL2431	P31751	Serine/threonine-protein kinase AKT2	81.98%	98.33%
CHEMBL2514	O95665	Neurotensin receptor 2	81.56%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.93%	91.19%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.76%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44445000
• LOTUS: LTS0176681
• wikiData: Q105002721