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Eujavanicin 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 7f1a0ad8-612d-4d56-b339-4b79d23ef7bf
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 2-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-21-(carboxymethyl)-3,10,16,19,22,28-hexamethyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-12-yl]acetic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C55H93N9O15/c1-19-32(11)44-48(71)56-35(26-39(65)66)50(73)60(15)42(30(7)8)46(69)57-36(25-28(3)4)55(78)79-34(13)49(72)64-24-22-21-23-37(64)51(74)61(16)43(31(9)10)47(70)58-41(29(5)6)53(76)59(14)38(27-40(67)68)52(75)63(18)45(33(12)20-2)54(77)62(44)17/h28-38,41-45H,19-27H2,1-18H3,(H,56,71)(H,57,69)(H,58,70)(H,65,66)(H,67,68)/t32-,33-,34+,35-,36-,37-,38-,41-,42-,43-,44-,45-/m0/s1
InChI Key ANDYWVPENXNSGK-NHHJTUBUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C55H93N9O15
Molecular Weight 1120.40 g/mol
Exact Mass 1119.67911329 g/mol
Topological Polar Surface Area (TPSA) 310.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 1.96
H-Bond Acceptor 13
H-Bond Donor 5
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Eujavanicin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8843 88.43%
Caco-2 - 0.8571 85.71%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Lysosomes 0.4704 47.04%
OATP2B1 inhibitior - 0.8610 86.10%
OATP1B1 inhibitior + 0.7921 79.21%
OATP1B3 inhibitior + 0.8971 89.71%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.5621 56.21%
P-glycoprotein inhibitior + 0.7435 74.35%
P-glycoprotein substrate + 0.8275 82.75%
CYP3A4 substrate + 0.6824 68.24%
CYP2C9 substrate - 0.5700 57.00%
CYP2D6 substrate - 0.8682 86.82%
CYP3A4 inhibition - 0.9480 94.80%
CYP2C9 inhibition - 0.8633 86.33%
CYP2C19 inhibition - 0.8221 82.21%
CYP2D6 inhibition - 0.9289 92.89%
CYP1A2 inhibition - 0.9246 92.46%
CYP2C8 inhibition + 0.5364 53.64%
CYP inhibitory promiscuity - 0.9887 98.87%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6510 65.10%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.8988 89.88%
Skin irritation - 0.7736 77.36%
Skin corrosion - 0.9220 92.20%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5288 52.88%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.6359 63.59%
skin sensitisation - 0.8759 87.59%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8137 81.37%
Acute Oral Toxicity (c) III 0.6654 66.54%
Estrogen receptor binding + 0.7988 79.88%
Androgen receptor binding + 0.7304 73.04%
Thyroid receptor binding + 0.5928 59.28%
Glucocorticoid receptor binding + 0.7108 71.08%
Aromatase binding + 0.6389 63.89%
PPAR gamma + 0.7824 78.24%
Honey bee toxicity - 0.8333 83.33%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity - 0.5326 53.26%

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 99.66% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.53% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.84% 97.25%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 93.35% 82.38%
CHEMBL333 P08253 Matrix metalloproteinase-2 92.84% 96.31%
CHEMBL4072 P07858 Cathepsin B 92.70% 93.67%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 92.09% 95.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.84% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.98% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.40% 85.14%
CHEMBL1949 P62937 Cyclophilin A 90.21% 98.57%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.92% 96.47%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.26% 99.23%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.00% 95.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 88.56% 89.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.26% 93.56%
CHEMBL1902 P62942 FK506-binding protein 1A 88.02% 97.05%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.04% 93.03%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 86.68% 97.64%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.51% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.78% 97.09%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 85.75% 90.93%
CHEMBL2443 P49862 Kallikrein 7 85.37% 94.00%
CHEMBL217 P14416 Dopamine D2 receptor 85.33% 95.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.26% 94.45%
CHEMBL4588 P22894 Matrix metalloproteinase 8 85.25% 94.66%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.67% 90.71%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 84.18% 98.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.21% 89.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.76% 91.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.49% 96.90%

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 139587259
LOTUS LTS0161446
wikiData Q77561331