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Lichenysin-G5a

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 a3064ef0-b43b-4ed8-bce1-87865481e535
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 2-[21-(3-amino-3-oxopropyl)-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C52H92N8O12/c1-29(2)20-18-16-14-13-15-17-19-21-35-27-42(62)54-36(22-23-41(53)61)46(65)55-37(24-30(3)4)47(66)56-38(25-31(5)6)49(68)59-44(33(9)10)51(70)58-40(28-43(63)64)48(67)57-39(26-32(7)8)50(69)60-45(34(11)12)52(71)72-35/h29-40,44-45H,13-28H2,1-12H3,(H2,53,61)(H,54,62)(H,55,65)(H,56,66)(H,57,67)(H,58,70)(H,59,68)(H,60,69)(H,63,64)
InChI Key IUUPKKJFQBHLPQ-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C52H92N8O12
Molecular Weight 1021.30 g/mol
Exact Mass 1020.68347040 g/mol
Topological Polar Surface Area (TPSA) 310.00 Ų
XlogP 7.80
Atomic LogP (AlogP) 4.05
H-Bond Acceptor 11
H-Bond Donor 9
Rotatable Bonds 23

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Lichenysin-G5a

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5788 57.88%
Caco-2 - 0.8585 85.85%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5689 56.89%
OATP2B1 inhibitior - 0.8583 85.83%
OATP1B1 inhibitior + 0.8894 88.94%
OATP1B3 inhibitior + 0.8898 88.98%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7890 78.90%
BSEP inhibitior + 0.9381 93.81%
P-glycoprotein inhibitior + 0.7434 74.34%
P-glycoprotein substrate + 0.8448 84.48%
CYP3A4 substrate + 0.6357 63.57%
CYP2C9 substrate + 0.6141 61.41%
CYP2D6 substrate - 0.8823 88.23%
CYP3A4 inhibition - 0.7794 77.94%
CYP2C9 inhibition - 0.9428 94.28%
CYP2C19 inhibition - 0.9324 93.24%
CYP2D6 inhibition - 0.9373 93.73%
CYP1A2 inhibition - 0.9376 93.76%
CYP2C8 inhibition - 0.6878 68.78%
CYP inhibitory promiscuity - 0.9895 98.95%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6451 64.51%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.8982 89.82%
Skin irritation - 0.7803 78.03%
Skin corrosion - 0.9307 93.07%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4083 40.83%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.5802 58.02%
skin sensitisation - 0.8761 87.61%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7476 74.76%
Acute Oral Toxicity (c) III 0.6818 68.18%
Estrogen receptor binding + 0.7998 79.98%
Androgen receptor binding + 0.6383 63.83%
Thyroid receptor binding - 0.4934 49.34%
Glucocorticoid receptor binding + 0.6086 60.86%
Aromatase binding + 0.6708 67.08%
PPAR gamma + 0.7485 74.85%
Honey bee toxicity - 0.8633 86.33%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity - 0.4793 47.93%

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 98.53% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.55% 96.09%
CHEMBL220 P22303 Acetylcholinesterase 96.75% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.82% 91.11%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.73% 96.47%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.34% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.60% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 93.25% 94.75%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 92.56% 95.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.42% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.20% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.63% 99.17%
CHEMBL2996 Q05655 Protein kinase C delta 89.81% 97.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.74% 95.56%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 88.90% 92.32%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.13% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.83% 93.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.78% 93.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.18% 95.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.81% 90.71%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 85.10% 96.11%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.98% 82.38%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.29% 88.56%
CHEMBL299 P17252 Protein kinase C alpha 83.39% 98.03%
CHEMBL1949 P62937 Cyclophilin A 81.93% 98.57%
CHEMBL2514 O95665 Neurotensin receptor 2 81.78% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.34% 99.23%
CHEMBL230 P35354 Cyclooxygenase-2 80.92% 89.63%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.57% 98.75%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.38% 95.71%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 85271391
LOTUS LTS0189951
wikiData Q77424379