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Lydiamycin 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 3ebe947f-5b58-4cf5-be42-c52fd544a45e
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 2-[2-[3-[[(3S,6R,9S,13R)-3-methyl-6-(2-methylpropyl)-2,5,8,12-tetraoxo-11-oxa-1,4,7,17-tetrazabicyclo[11.4.0]heptadec-16-en-9-yl]carbamoyl]-4,5-dihydro-3H-pyridazin-2-yl]-2-oxoethyl]heptanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H47N7O9/c1-5-6-7-10-20(30(44)45)16-25(39)37-23(11-8-13-32-37)28(42)36-22-17-47-31(46)24-12-9-14-33-38(24)29(43)19(4)34-26(40)21(15-18(2)3)35-27(22)41/h13-14,18-24H,5-12,15-17H2,1-4H3,(H,34,40)(H,35,41)(H,36,42)(H,44,45)/t19-,20?,21+,22-,23?,24+/m0/s1
InChI Key WLIXOWBUZPVUIB-CNIKCXRFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H47N7O9
Molecular Weight 661.70 g/mol
Exact Mass 661.34352610 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 0.69
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 11

Synonyms

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2-[2-[3-[[(3S,6R,9S,13R)-3-Methyl-6-(2-methylpropyl)-2,5,8,12-tetraoxo-11-oxa-1,4,7,17-tetrazabicyclo[11.4.0]heptadec-16-en-9-yl]carbamoyl]-4,5-dihydro-3H-pyridazin-2-yl]-2-oxoethyl]heptanoic acid
2-(2-(3-(((3S,6R,9S,13R)-3-methyl-6-(2-methylpropyl)-2,5,8,12-tetraoxo-11-oxa-1,4,7,17-tetrazabicyclo(11.4.0)heptadec-16-en-9-yl)carbamoyl)-4,5-dihydro-3H-pyridazin-2-yl)-2-oxoethyl)heptanoic acid
RefChem:154641
SCHEMBL29967503
CHEBI:202897

2D Structure

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2D Structure of Lydiamycin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6962 69.62%
Caco-2 - 0.8525 85.25%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5870 58.70%
OATP2B1 inhibitior - 0.5736 57.36%
OATP1B1 inhibitior + 0.8238 82.38%
OATP1B3 inhibitior + 0.9179 91.79%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8998 89.98%
P-glycoprotein inhibitior + 0.7400 74.00%
P-glycoprotein substrate + 0.8563 85.63%
CYP3A4 substrate + 0.6997 69.97%
CYP2C9 substrate - 0.8075 80.75%
CYP2D6 substrate - 0.8651 86.51%
CYP3A4 inhibition - 0.6822 68.22%
CYP2C9 inhibition - 0.7914 79.14%
CYP2C19 inhibition - 0.8466 84.66%
CYP2D6 inhibition - 0.8787 87.87%
CYP1A2 inhibition - 0.8965 89.65%
CYP2C8 inhibition + 0.6137 61.37%
CYP inhibitory promiscuity - 0.9744 97.44%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.5829 58.29%
Eye corrosion - 0.9819 98.19%
Eye irritation - 0.9191 91.91%
Skin irritation - 0.7715 77.15%
Skin corrosion - 0.9244 92.44%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6264 62.64%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8389 83.89%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.6652 66.52%
Acute Oral Toxicity (c) III 0.6496 64.96%
Estrogen receptor binding + 0.7833 78.33%
Androgen receptor binding + 0.7650 76.50%
Thyroid receptor binding + 0.5496 54.96%
Glucocorticoid receptor binding + 0.5925 59.25%
Aromatase binding + 0.6404 64.04%
PPAR gamma + 0.6772 67.72%
Honey bee toxicity - 0.8072 80.72%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6120 61.20%
Fish aquatic toxicity + 0.9717 97.17%

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 99.52% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.72% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.70% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.12% 93.56%
CHEMBL4588 P22894 Matrix metalloproteinase 8 95.94% 94.66%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.53% 99.17%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 93.18% 90.93%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.50% 96.47%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.08% 85.14%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.58% 97.64%
CHEMBL321 P14780 Matrix metalloproteinase 9 90.25% 92.12%
CHEMBL4040 P28482 MAP kinase ERK2 90.17% 83.82%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.02% 90.08%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.69% 90.71%
CHEMBL230 P35354 Cyclooxygenase-2 88.65% 89.63%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 88.20% 88.42%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.46% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.43% 99.23%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 87.31% 98.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.76% 96.90%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.51% 91.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.21% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.14% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 85.49% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.47% 100.00%
CHEMBL332 P03956 Matrix metalloproteinase-1 85.46% 94.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.87% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.80% 94.45%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.46% 95.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.72% 93.00%
CHEMBL333 P08253 Matrix metalloproteinase-2 82.34% 96.31%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 82.25% 98.24%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.13% 97.50%
CHEMBL5028 O14672 ADAM10 81.46% 97.50%

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 11599980
LOTUS LTS0161377
wikiData Q77374173