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Lydiamycin A

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 8988176c-e306-4420-8d83-45e31997f0fd
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]heptadecan-9-yl]carbamoyl]-4,5-dihydro-3H-pyridazin-2-yl]-2-oxoethyl]heptanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H49N7O9/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/h13,18-24,33H,5-12,14-17H2,1-4H3,(H,34,40)(H,35,41)(H,36,42)(H,44,45)/t19-,20?,21+,22-,23?,24+/m0/s1
InChI Key YYIFRWLBTUAIOT-CNIKCXRFSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C31H49N7O9
Molecular Weight 663.80 g/mol
Exact Mass 663.35917617 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP -1.00
Atomic LogP (AlogP) 0.21
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 11

Synonyms

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CHEMBL2204379
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]heptadecan-9-yl]carbamoyl]-4,5-dihydro-3H-pyridazin-2-yl]-2-oxoethyl]heptanoic acid

2D Structure

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2D Structure of Lydiamycin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5588 55.88%
Caco-2 - 0.8444 84.44%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4685 46.85%
OATP2B1 inhibitior - 0.5726 57.26%
OATP1B1 inhibitior + 0.8245 82.45%
OATP1B3 inhibitior + 0.9221 92.21%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8812 88.12%
P-glycoprotein inhibitior + 0.7322 73.22%
P-glycoprotein substrate + 0.8570 85.70%
CYP3A4 substrate + 0.7091 70.91%
CYP2C9 substrate - 0.8075 80.75%
CYP2D6 substrate - 0.8651 86.51%
CYP3A4 inhibition - 0.8110 81.10%
CYP2C9 inhibition - 0.7872 78.72%
CYP2C19 inhibition - 0.8012 80.12%
CYP2D6 inhibition - 0.8543 85.43%
CYP1A2 inhibition - 0.8884 88.84%
CYP2C8 inhibition + 0.6495 64.95%
CYP inhibitory promiscuity - 0.9744 97.44%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.5765 57.65%
Eye corrosion - 0.9808 98.08%
Eye irritation - 0.9159 91.59%
Skin irritation - 0.7621 76.21%
Skin corrosion - 0.9243 92.43%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7347 73.47%
Micronuclear + 0.8700 87.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8309 83.09%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.6279 62.79%
Acute Oral Toxicity (c) III 0.6213 62.13%
Estrogen receptor binding + 0.7907 79.07%
Androgen receptor binding + 0.7401 74.01%
Thyroid receptor binding + 0.5459 54.59%
Glucocorticoid receptor binding + 0.6029 60.29%
Aromatase binding + 0.6486 64.86%
PPAR gamma + 0.6647 66.47%
Honey bee toxicity - 0.7901 79.01%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6020 60.20%
Fish aquatic toxicity + 0.9140 91.40%

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 99.54% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.41% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.86% 93.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.34% 96.09%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 95.41% 90.93%
CHEMBL4588 P22894 Matrix metalloproteinase 8 94.38% 94.66%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.86% 97.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.64% 97.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.54% 99.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.65% 96.47%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.55% 90.08%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.80% 90.71%
CHEMBL332 P03956 Matrix metalloproteinase-1 90.77% 94.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.81% 99.23%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 88.67% 95.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.53% 85.14%
CHEMBL230 P35354 Cyclooxygenase-2 88.48% 89.63%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 87.22% 88.42%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.22% 100.00%
CHEMBL321 P14780 Matrix metalloproteinase 9 87.17% 92.12%
CHEMBL5255 O00206 Toll-like receptor 4 87.03% 92.50%
CHEMBL4040 P28482 MAP kinase ERK2 86.94% 83.82%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 86.47% 98.24%
CHEMBL4072 P07858 Cathepsin B 85.71% 93.67%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.17% 96.90%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 84.69% 98.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.47% 93.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.35% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.00% 92.88%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.76% 97.50%
CHEMBL4801 P29466 Caspase-1 83.60% 96.85%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.52% 94.45%
CHEMBL5028 O14672 ADAM10 83.19% 97.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.93% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.35% 89.00%
CHEMBL333 P08253 Matrix metalloproteinase-2 82.16% 96.31%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.47% 82.69%
CHEMBL4073 P09237 Matrix metalloproteinase 7 80.94% 97.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.64% 91.11%

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 11628907
LOTUS LTS0204545
wikiData Q77421220