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Liposidomycin B

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 85b8120e-23d5-4749-89ac-cc05b69fd45d
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)oxy-12-methyltridecanoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid
SMILES (Canonical) CC(C)CCCCCCCCC(CC(=O)OC1CN(C(C(=O)N(C1C(=O)O)C)C(C2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)OC4C(C(C(O4)CN)O)OS(=O)(=O)O)C)OC(=O)CC(C)CC(=O)O
SMILES (Isomeric) CC(C)CCCCCCCCC(CC(=O)OC1CN(C(C(=O)N(C1C(=O)O)C)C([C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O[C@H]4[C@@H]([C@@H]([C@H](O4)CN)O)OS(=O)(=O)O)C)OC(=O)CC(C)CC(=O)O
InChI InChI=1S/C42H67N5O21S/c1-21(2)12-10-8-6-7-9-11-13-23(63-28(51)17-22(3)16-27(49)50)18-29(52)64-25-20-45(4)31(38(56)46(5)30(25)40(57)58)35(67-41-37(68-69(60,61)62)32(53)24(19-43)65-41)36-33(54)34(55)39(66-36)47-15-14-26(48)44-42(47)59/h14-15,21-25,30-37,39,41,53-55H,6-13,16-20,43H2,1-5H3,(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 LGBOBVYRTQDYBA-ZUGGQKJLSA-N
Popularity 28 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 -4.60
Atomic LogP (AlogP) -1.51
H-Bond Acceptor 21
H-Bond Donor 8
Rotatable Bonds 26

Synonyms

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CHEBI:29619
Q27110182
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)oxy-12-methyltridecanoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid

2D Structure

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2D Structure of Liposidomycin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4907 49.07%
Caco-2 - 0.8624 86.24%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Lysosomes 0.4396 43.96%
OATP2B1 inhibitior - 0.8627 86.27%
OATP1B1 inhibitior + 0.8500 85.00%
OATP1B3 inhibitior + 0.9226 92.26%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7061 70.61%
BSEP inhibitior + 0.9500 95.00%
P-glycoprotein inhibitior + 0.7471 74.71%
P-glycoprotein substrate + 0.8060 80.60%
CYP3A4 substrate + 0.7372 73.72%
CYP2C9 substrate - 0.7994 79.94%
CYP2D6 substrate - 0.8532 85.32%
CYP3A4 inhibition - 0.6558 65.58%
CYP2C9 inhibition - 0.7402 74.02%
CYP2C19 inhibition - 0.7221 72.21%
CYP2D6 inhibition - 0.8493 84.93%
CYP1A2 inhibition - 0.7560 75.60%
CYP2C8 inhibition + 0.6980 69.80%
CYP inhibitory promiscuity - 0.9094 90.94%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.5200 52.00%
Carcinogenicity (trinary) Non-required 0.5937 59.37%
Eye corrosion - 0.9771 97.71%
Eye irritation - 0.9014 90.14%
Skin irritation - 0.7591 75.91%
Skin corrosion - 0.9114 91.14%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7073 70.73%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.5552 55.52%
skin sensitisation - 0.8318 83.18%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.8870 88.70%
Acute Oral Toxicity (c) III 0.5800 58.00%
Estrogen receptor binding + 0.8220 82.20%
Androgen receptor binding + 0.7492 74.92%
Thyroid receptor binding + 0.6089 60.89%
Glucocorticoid receptor binding + 0.6951 69.51%
Aromatase binding + 0.5726 57.26%
PPAR gamma + 0.7674 76.74%
Honey bee toxicity - 0.6882 68.82%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.8766 87.66%

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 99.53% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.23% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.00% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 93.96% 95.93%
CHEMBL4588 P22894 Matrix metalloproteinase 8 93.34% 94.66%
CHEMBL5255 O00206 Toll-like receptor 4 90.46% 92.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.67% 95.56%
CHEMBL255 P29275 Adenosine A2b receptor 89.27% 98.59%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.23% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 88.76% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.19% 93.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.10% 93.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.72% 96.38%
CHEMBL1937 Q92769 Histone deacetylase 2 86.69% 94.75%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.99% 96.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.60% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 84.66% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.39% 97.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.47% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.60% 97.21%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.83% 100.00%
CHEMBL5028 O14672 ADAM10 81.43% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.40% 94.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.28% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.04% 99.23%

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 443576
LOTUS LTS0266960
wikiData Q27110182