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Liposidomycin 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 b428289b-39ed-4b7f-a60b-d84a11bed43e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name 2-[[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-sulfooxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-[3-(4-carboxy-3-methylbutanoyl)oxytetradecanoyloxy]-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H67N5O21S/c1-5-6-7-8-9-10-11-12-13-14-23(63-28(51)18-22(2)17-27(49)50)19-29(52)64-25-21-45(3)31(38(56)46(4)30(25)40(57)58)35(67-41-37(68-69(60,61)62)32(53)24(20-43)65-41)36-33(54)34(55)39(66-36)47-16-15-26(48)44-42(47)59/h15-16,22-25,30-37,39,41,53-55H,5-14,17-21,43H2,1-4H3,(H,49,50)(H,57,58)(H,44,48,59)(H,60,61,62)/t22?,23?,24-,25?,30?,31?,32-,33+,34-,35?,36+,37-,39-,41+/m1/s1
InChI Key NUIXFOOZWGAKIP-ZUGGQKJLSA-N
Popularity 31 references in papers

Physical and Chemical Properties

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Molecular Formula C42H67N5O21S
Molecular Weight 1010.10 g/mol
Exact Mass 1009.40492534 g/mol
Topological Polar Surface Area (TPSA) 387.00 Ų
XlogP -4.30
Atomic LogP (AlogP) -1.37
H-Bond Acceptor 21
H-Bond Donor 8
Rotatable Bonds 27

Synonyms

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2-[[(2S,3R,4R,5R)-5-(Aminomethyl)-4-hydroxy-3-sulfooxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-[3-(4-carboxy-3-methylbutanoyl)oxytetradecanoyloxy]-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid

2D Structure

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2D Structure of Liposidomycin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5678 56.78%
Caco-2 - 0.8620 86.20%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Lysosomes 0.4162 41.62%
OATP2B1 inhibitior - 0.8629 86.29%
OATP1B1 inhibitior + 0.8400 84.00%
OATP1B3 inhibitior + 0.9218 92.18%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7061 70.61%
BSEP inhibitior + 0.9317 93.17%
P-glycoprotein inhibitior + 0.7455 74.55%
P-glycoprotein substrate + 0.8054 80.54%
CYP3A4 substrate + 0.7340 73.40%
CYP2C9 substrate - 0.7994 79.94%
CYP2D6 substrate - 0.8532 85.32%
CYP3A4 inhibition - 0.6534 65.34%
CYP2C9 inhibition - 0.7353 73.53%
CYP2C19 inhibition - 0.7323 73.23%
CYP2D6 inhibition - 0.8371 83.71%
CYP1A2 inhibition - 0.7458 74.58%
CYP2C8 inhibition + 0.7068 70.68%
CYP inhibitory promiscuity - 0.9238 92.38%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.5200 52.00%
Carcinogenicity (trinary) Non-required 0.5983 59.83%
Eye corrosion - 0.9773 97.73%
Eye irritation - 0.9014 90.14%
Skin irritation - 0.7597 75.97%
Skin corrosion - 0.9123 91.23%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6803 68.03%
Micronuclear + 0.8800 88.00%
Hepatotoxicity + 0.5802 58.02%
skin sensitisation - 0.8331 83.31%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.8315 83.15%
Acute Oral Toxicity (c) III 0.5736 57.36%
Estrogen receptor binding + 0.8409 84.09%
Androgen receptor binding + 0.7542 75.42%
Thyroid receptor binding + 0.5975 59.75%
Glucocorticoid receptor binding + 0.6813 68.13%
Aromatase binding + 0.6106 61.06%
PPAR gamma + 0.7709 77.09%
Honey bee toxicity - 0.7055 70.55%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5860 58.60%
Fish aquatic toxicity + 0.8727 87.27%

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 99.75% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.27% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.33% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 94.11% 92.50%
CHEMBL221 P23219 Cyclooxygenase-1 93.88% 90.17%
CHEMBL255 P29275 Adenosine A2b receptor 92.84% 98.59%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.70% 93.56%
CHEMBL4588 P22894 Matrix metalloproteinase 8 92.57% 94.66%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 92.00% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.45% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 89.20% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.01% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.71% 93.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.53% 96.38%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.82% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.69% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.93% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.91% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 84.88% 94.73%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.69% 94.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.05% 99.23%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 83.36% 91.83%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.99% 92.86%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.94% 97.25%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.88% 94.33%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.84% 95.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.17% 91.11%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.89% 97.21%

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 15031520
LOTUS LTS0181450
wikiData Q105185894