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Verlamelin B

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 9ec625b8-9f66-4817-ae2d-5240d2c65c88
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 3-[(3R,6R,12S,15S,18R,21S,24S)-6-(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-3-methyl-12-nonyl-2,5,8,14,17,20,23-heptaoxo-15-propan-2-yl-13-oxa-1,4,7,16,19,22-hexazabicyclo[22.3.0]heptacosan-21-yl]propanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H69N7O11/c1-5-6-7-8-9-10-11-14-31-15-12-17-37(55)47-34(26-52)41(58)46-28(4)43(60)51-24-13-16-35(51)42(59)48-32(22-23-36(45)54)39(56)49-33(25-29-18-20-30(53)21-19-29)40(57)50-38(27(2)3)44(61)62-31/h18-21,27-28,31-35,38,52-53H,5-17,22-26H2,1-4H3,(H2,45,54)(H,46,58)(H,47,55)(H,48,59)(H,49,56)(H,50,57)/t28-,31+,32+,33-,34-,35+,38+/m1/s1
InChI Key WLEVFTWABMMUQJ-JFIQTRDHSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C44H69N7O11
Molecular Weight 872.10 g/mol
Exact Mass 871.50550604 g/mol
Topological Polar Surface Area (TPSA) 276.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 1.52
H-Bond Acceptor 11
H-Bond Donor 8
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Verlamelin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7762 77.62%
Caco-2 - 0.8751 87.51%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Lysosomes 0.6039 60.39%
OATP2B1 inhibitior - 0.7126 71.26%
OATP1B1 inhibitior + 0.8099 80.99%
OATP1B3 inhibitior + 0.9251 92.51%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8526 85.26%
P-glycoprotein inhibitior + 0.7466 74.66%
P-glycoprotein substrate + 0.8832 88.32%
CYP3A4 substrate + 0.6927 69.27%
CYP2C9 substrate - 0.7895 78.95%
CYP2D6 substrate - 0.8159 81.59%
CYP3A4 inhibition - 0.7996 79.96%
CYP2C9 inhibition - 0.9375 93.75%
CYP2C19 inhibition - 0.9064 90.64%
CYP2D6 inhibition - 0.8816 88.16%
CYP1A2 inhibition - 0.9404 94.04%
CYP2C8 inhibition + 0.7411 74.11%
CYP inhibitory promiscuity - 0.9682 96.82%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6037 60.37%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9087 90.87%
Skin irritation - 0.7890 78.90%
Skin corrosion - 0.9244 92.44%
Ames mutagenesis - 0.7170 71.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4868 48.68%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.5216 52.16%
skin sensitisation - 0.8755 87.55%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7184 71.84%
Acute Oral Toxicity (c) III 0.5774 57.74%
Estrogen receptor binding + 0.8470 84.70%
Androgen receptor binding + 0.6305 63.05%
Thyroid receptor binding + 0.5150 51.50%
Glucocorticoid receptor binding + 0.5877 58.77%
Aromatase binding + 0.6475 64.75%
PPAR gamma + 0.7487 74.87%
Honey bee toxicity - 0.8418 84.18%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5556 55.56%
Fish aquatic toxicity + 0.8345 83.45%

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 99.82% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.39% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.38% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 98.38% 90.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.36% 97.25%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 96.55% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.48% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 96.23% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.59% 91.11%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 94.66% 82.38%
CHEMBL3524 P56524 Histone deacetylase 4 94.55% 92.97%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.19% 99.17%
CHEMBL2996 Q05655 Protein kinase C delta 94.02% 97.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.11% 95.56%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 91.07% 95.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.13% 97.64%
CHEMBL217 P14416 Dopamine D2 receptor 89.90% 95.62%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.61% 90.71%
CHEMBL3310 Q96DB2 Histone deacetylase 11 87.99% 88.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.23% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.05% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.19% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.74% 86.33%
CHEMBL1949 P62937 Cyclophilin A 84.20% 98.57%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.96% 93.00%
CHEMBL2514 O95665 Neurotensin receptor 2 83.66% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.34% 85.14%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.12% 91.81%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.11% 96.47%
CHEMBL1902 P62942 FK506-binding protein 1A 82.02% 97.05%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.43% 97.29%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 81.08% 98.46%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 80.69% 90.24%

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 139588455
LOTUS LTS0013422
wikiData Q105307921