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Verlamelin

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 789c7753-adf4-4f7b-bdb0-18d914c24492
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 3-[6-(1-hydroxyethyl)-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/C45H71N7O11/c1-6-7-8-9-10-11-12-15-32-16-13-18-37(56)50-39(29(5)53)43(60)47-28(4)44(61)52-25-14-17-35(52)42(59)48-33(23-24-36(46)55)40(57)49-34(26-30-19-21-31(54)22-20-30)41(58)51-38(27(2)3)45(62)63-32/h19-22,27-29,32-35,38-39,53-54H,6-18,23-26H2,1-5H3,(H2,46,55)(H,47,60)(H,48,59)(H,49,57)(H,50,56)(H,51,58)
InChI Key SORSHHMYDAJYHQ-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C45H71N7O11
Molecular Weight 886.10 g/mol
Exact Mass 885.52115611 g/mol
Topological Polar Surface Area (TPSA) 276.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 1.91
H-Bond Acceptor 11
H-Bond Donor 8
Rotatable Bonds 15

Synonyms

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BS-1161

2D Structure

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2D Structure of Verlamelin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6481 64.81%
Caco-2 - 0.8744 87.44%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Lysosomes 0.4573 45.73%
OATP2B1 inhibitior - 0.7135 71.35%
OATP1B1 inhibitior + 0.8151 81.51%
OATP1B3 inhibitior + 0.9079 90.79%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8484 84.84%
P-glycoprotein inhibitior + 0.7468 74.68%
P-glycoprotein substrate + 0.8814 88.14%
CYP3A4 substrate + 0.7033 70.33%
CYP2C9 substrate - 0.5936 59.36%
CYP2D6 substrate - 0.7920 79.20%
CYP3A4 inhibition - 0.8064 80.64%
CYP2C9 inhibition - 0.9328 93.28%
CYP2C19 inhibition - 0.8950 89.50%
CYP2D6 inhibition - 0.8996 89.96%
CYP1A2 inhibition - 0.9213 92.13%
CYP2C8 inhibition + 0.7383 73.83%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6251 62.51%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9081 90.81%
Skin irritation - 0.7955 79.55%
Skin corrosion - 0.9257 92.57%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4440 44.40%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.5466 54.66%
skin sensitisation - 0.8728 87.28%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8039 80.39%
Acute Oral Toxicity (c) III 0.6066 60.66%
Estrogen receptor binding + 0.8502 85.02%
Androgen receptor binding + 0.6461 64.61%
Thyroid receptor binding + 0.5221 52.21%
Glucocorticoid receptor binding + 0.5652 56.52%
Aromatase binding + 0.6388 63.88%
PPAR gamma + 0.7728 77.28%
Honey bee toxicity - 0.8222 82.22%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5407 54.07%
Fish aquatic toxicity + 0.9229 92.29%

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 99.87% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.89% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 98.28% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.86% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.76% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.72% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.53% 97.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 96.32% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 96.28% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 95.77% 82.38%
CHEMBL3524 P56524 Histone deacetylase 4 95.26% 92.97%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.61% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.87% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.03% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 91.33% 97.79%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.23% 97.64%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 90.96% 95.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.96% 90.71%
CHEMBL1902 P62942 FK506-binding protein 1A 87.81% 97.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.99% 89.00%
CHEMBL1949 P62937 Cyclophilin A 86.84% 98.57%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 86.74% 90.93%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.34% 88.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.31% 95.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.19% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.70% 86.33%
CHEMBL5203 P33316 dUTP pyrophosphatase 84.23% 99.18%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 83.85% 98.46%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.82% 95.89%
CHEMBL217 P14416 Dopamine D2 receptor 83.03% 95.62%
CHEMBL2514 O95665 Neurotensin receptor 2 82.80% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.63% 93.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.25% 96.47%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.85% 85.00%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 80.16% 90.24%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 80.03% 91.81%

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 139588823
LOTUS LTS0192252
wikiData Q105257118