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Lichenysin-G6a

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 7aa36f1b-a39e-4ae0-b594-afaebc17136e
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 2-[21-(3-amino-3-oxopropyl)-3-butan-2-yl-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid
SMILES (Canonical) CCC(C)CCCCCCCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)C(C)CC)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)N
SMILES (Isomeric) CCC(C)CCCCCCCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)C(C)CC)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)N
InChI InChI=1S/C53H94N8O12/c1-13-34(11)21-19-17-15-16-18-20-22-36-28-43(63)55-37(23-24-42(54)62)47(66)56-38(25-30(3)4)48(67)57-39(26-31(5)6)50(69)60-45(33(9)10)52(71)59-41(29-44(64)65)49(68)58-40(27-32(7)8)51(70)61-46(35(12)14-2)53(72)73-36/h30-41,45-46H,13-29H2,1-12H3,(H2,54,62)(H,55,63)(H,56,66)(H,57,67)(H,58,68)(H,59,71)(H,60,69)(H,61,70)(H,64,65)
InChI Key DQXBJVHTOJOVNL-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C53H94N8O12
Molecular Weight 1035.40 g/mol
Exact Mass 1034.69912046 g/mol
Topological Polar Surface Area (TPSA) 310.00 Ų
XlogP 8.20
Atomic LogP (AlogP) 4.44
H-Bond Acceptor 11
H-Bond Donor 9
Rotatable Bonds 24

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Lichenysin-G6a

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5881 58.81%
Caco-2 - 0.8582 85.82%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5611 56.11%
OATP2B1 inhibitior - 0.8583 85.83%
OATP1B1 inhibitior + 0.8624 86.24%
OATP1B3 inhibitior + 0.8764 87.64%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8140 81.40%
BSEP inhibitior + 0.9552 95.52%
P-glycoprotein inhibitior + 0.7431 74.31%
P-glycoprotein substrate + 0.8505 85.05%
CYP3A4 substrate + 0.6528 65.28%
CYP2C9 substrate + 0.6141 61.41%
CYP2D6 substrate - 0.8823 88.23%
CYP3A4 inhibition - 0.6633 66.33%
CYP2C9 inhibition - 0.9336 93.36%
CYP2C19 inhibition - 0.9152 91.52%
CYP2D6 inhibition - 0.9278 92.78%
CYP1A2 inhibition - 0.9155 91.55%
CYP2C8 inhibition + 0.4605 46.05%
CYP inhibitory promiscuity - 0.9857 98.57%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6433 64.33%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.8980 89.80%
Skin irritation - 0.7860 78.60%
Skin corrosion - 0.9286 92.86%
Ames mutagenesis - 0.8054 80.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4080 40.80%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.6677 66.77%
skin sensitisation - 0.8697 86.97%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6885 68.85%
Acute Oral Toxicity (c) III 0.6970 69.70%
Estrogen receptor binding + 0.8082 80.82%
Androgen receptor binding + 0.6508 65.08%
Thyroid receptor binding - 0.4908 49.08%
Glucocorticoid receptor binding + 0.5879 58.79%
Aromatase binding + 0.6891 68.91%
PPAR gamma + 0.7433 74.33%
Honey bee toxicity - 0.8314 83.14%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity - 0.3684 36.84%

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
CHEMBL220 P22303 Acetylcholinesterase 99.13% 94.45%
CHEMBL2581 P07339 Cathepsin D 98.94% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.89% 96.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 96.09% 96.47%
CHEMBL1937 Q92769 Histone deacetylase 2 94.33% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.30% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.24% 94.45%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 92.88% 95.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.84% 91.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.25% 90.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.39% 99.17%
CHEMBL2996 Q05655 Protein kinase C delta 90.98% 97.79%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.24% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.07% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.02% 100.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 88.18% 82.38%
CHEMBL299 P17252 Protein kinase C alpha 88.18% 98.03%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.83% 93.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 87.24% 92.32%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.99% 90.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.81% 97.25%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.81% 95.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.03% 97.29%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.73% 95.71%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.65% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.55% 99.23%
CHEMBL1949 P62937 Cyclophilin A 81.70% 98.57%
CHEMBL2514 O95665 Neurotensin receptor 2 81.11% 100.00%
CHEMBL209 P07477 Trypsin I 81.00% 90.00%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 80.86% 96.11%
CHEMBL2443 P49862 Kallikrein 7 80.45% 94.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.23% 100.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 80.10% 96.00%

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.
Montanoa tomentosa

Cross-Links

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PubChem 85125715
LOTUS LTS0263273
wikiData Q104970259