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Lucentamycin C

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 75922333-ba2c-4a16-9f16-e1fd08ffb8d6
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2S)-2-[[(3R,4E)-1-[(2S)-6-(diaminomethylideneamino)-2-(3-methylbutanoylamino)hexanoyl]-4-ethylidene-3-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H46N6O5/c1-7-18-14-32(22(17(18)6)23(34)31-20(25(36)37)12-15(2)3)24(35)19(30-21(33)13-16(4)5)10-8-9-11-29-26(27)28/h7,15-17,19-20,22H,8-14H2,1-6H3,(H,30,33)(H,31,34)(H,36,37)(H4,27,28,29)/b18-7-/t17-,19+,20+,22?/m1/s1
InChI Key CFMSJNQJYUHRGU-KJPCRPCSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C26H46N6O5
Molecular Weight 522.70 g/mol
Exact Mass 522.35296859 g/mol
Topological Polar Surface Area (TPSA) 180.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 1.37
H-Bond Acceptor 5
H-Bond Donor 5
Rotatable Bonds 14

Synonyms

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(2S)-2-[[(3R,4E)-1-[(2S)-6-(diaminomethylideneamino)-2-(3-methylbutanoylamino)hexanoyl]-4-ethylidene-3-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
(2S)-2-((((3R,4E)-1-((2S)-6-carbamimidamido-2-((1-hydroxy-3-methylbutylidene)amino)hexanoyl)-4-ethylidene-3-methylpyrrolidin-2-yl)(hydroxy)methylidene)amino)-4-methylpentanoate
(2S)-2-(((2S,3R,4E)-1-((2S)-6-(diaminomethylideneamino)-2-(3-methylbut-2-enoylamino)hexanoyl)-4-ethylidene-3-methylpyrrolidine-2-carbonyl)amino)-4-methylpentanoic acid
(2S)-2-(((2S,3R,4Z)-1-((2S)-6-(diaminomethylideneamino)-2-(3-methylbut-2-enoylamino)hexanoyl)-4-ethylidene-3-methylpyrrolidine-2-carbonyl)amino)-4-methylpentanoic acid
(2S)-2-(((3R,4E)-1-((2S)-6-(diaminomethylideneamino)-2-(3-methylbutanoylamino)hexanoyl)-4-ethylidene-3-methylpyrrolidine-2-carbonyl)amino)-4-methylpentanoic acid
(2S)-2-({[(3R,4E)-1-[(2S)-6-carbamimidamido-2-[(1-hydroxy-3-methylbutylidene)amino]hexanoyl]-4-ethylidene-3-methylpyrrolidin-2-yl](hydroxy)methylidene}amino)-4-methylpentanoate
(2S)-2-[[(2S,3R,4E)-1-[(2S)-6-(diaminomethylideneamino)-2-(3-methylbut-2-enoylamino)hexanoyl]-4-ethylidene-3-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
(2S)-2-[[(2S,3R,4Z)-1-[(2S)-6-(diaminomethylideneamino)-2-(3-methylbut-2-enoylamino)hexanoyl]-4-ethylidene-3-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
RefChem:154193
CHEBI:224998

2D Structure

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2D Structure of Lucentamycin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7428 74.28%
Caco-2 - 0.8326 83.26%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5954 59.54%
OATP2B1 inhibitior - 0.8570 85.70%
OATP1B1 inhibitior + 0.8553 85.53%
OATP1B3 inhibitior + 0.9332 93.32%
MATE1 inhibitior - 0.7631 76.31%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.6271 62.71%
P-glycoprotein inhibitior + 0.6358 63.58%
P-glycoprotein substrate + 0.7951 79.51%
CYP3A4 substrate + 0.6481 64.81%
CYP2C9 substrate + 0.5936 59.36%
CYP2D6 substrate - 0.8600 86.00%
CYP3A4 inhibition - 0.8978 89.78%
CYP2C9 inhibition - 0.7955 79.55%
CYP2C19 inhibition - 0.7554 75.54%
CYP2D6 inhibition - 0.9020 90.20%
CYP1A2 inhibition - 0.8184 81.84%
CYP2C8 inhibition - 0.7204 72.04%
CYP inhibitory promiscuity - 0.9810 98.10%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5795 57.95%
Eye corrosion - 0.9824 98.24%
Eye irritation - 0.9572 95.72%
Skin irritation - 0.7618 76.18%
Skin corrosion - 0.9087 90.87%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5500 55.00%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.5108 51.08%
skin sensitisation - 0.8441 84.41%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.6815 68.15%
Acute Oral Toxicity (c) III 0.6164 61.64%
Estrogen receptor binding + 0.6322 63.22%
Androgen receptor binding - 0.4890 48.90%
Thyroid receptor binding + 0.5533 55.33%
Glucocorticoid receptor binding + 0.6783 67.83%
Aromatase binding + 0.6637 66.37%
PPAR gamma + 0.5783 57.83%
Honey bee toxicity - 0.8542 85.42%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9353 93.53%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 98.80% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.02% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 96.51% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.51% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.77% 99.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.25% 82.69%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 94.15% 96.47%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.07% 96.00%
CHEMBL3837 P07711 Cathepsin L 93.98% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.90% 91.11%
CHEMBL237 P41145 Kappa opioid receptor 93.85% 98.10%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 92.83% 98.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.44% 94.45%
CHEMBL2514 O95665 Neurotensin receptor 2 91.57% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.44% 97.21%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.45% 100.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 87.42% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.01% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.69% 95.89%
CHEMBL236 P41143 Delta opioid receptor 86.21% 99.35%
CHEMBL340 P08684 Cytochrome P450 3A4 85.86% 91.19%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.56% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.21% 97.09%
CHEMBL1255126 O15151 Protein Mdm4 84.76% 90.20%
CHEMBL5028 O14672 ADAM10 83.91% 97.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.69% 89.50%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 82.29% 93.10%
CHEMBL3776 Q14790 Caspase-8 80.69% 97.06%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 146682038
LOTUS LTS0007359
wikiData Q104956749