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Veraguamide J

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 4356be4e-e5c2-4604-a5b3-bf3cf91a7cf5
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 7,12,17-trimethyl-13-pentyl-3,6,9,16-tetra(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H62N4O8/c1-13-14-15-18-26-24(10)31(41)37-27(20(2)3)33(43)39(12)29(22(6)7)36(46)48-30(23(8)9)34(44)40-19-16-17-25(40)32(42)38(11)28(21(4)5)35(45)47-26/h20-30H,13-19H2,1-12H3,(H,37,41)
InChI Key VJYQPLSJYQMFHT-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H62N4O8
Molecular Weight 678.90 g/mol
Exact Mass 678.45676495 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP 6.60
Atomic LogP (AlogP) 3.79
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Veraguamide J

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4890 48.90%
Caco-2 - 0.7630 76.30%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Lysosomes 0.5468 54.68%
OATP2B1 inhibitior - 0.7154 71.54%
OATP1B1 inhibitior + 0.8470 84.70%
OATP1B3 inhibitior + 0.9132 91.32%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.5847 58.47%
P-glycoprotein inhibitior + 0.7536 75.36%
P-glycoprotein substrate + 0.8007 80.07%
CYP3A4 substrate + 0.6298 62.98%
CYP2C9 substrate + 0.5856 58.56%
CYP2D6 substrate - 0.8406 84.06%
CYP3A4 inhibition - 0.9691 96.91%
CYP2C9 inhibition - 0.8782 87.82%
CYP2C19 inhibition - 0.8520 85.20%
CYP2D6 inhibition - 0.9307 93.07%
CYP1A2 inhibition - 0.8700 87.00%
CYP2C8 inhibition - 0.7287 72.87%
CYP inhibitory promiscuity - 0.9824 98.24%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6146 61.46%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9121 91.21%
Skin irritation - 0.7998 79.98%
Skin corrosion - 0.9028 90.28%
Ames mutagenesis - 0.7537 75.37%
Human Ether-a-go-go-Related Gene inhibition - 0.5320 53.20%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.7250 72.50%
skin sensitisation - 0.8884 88.84%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.6314 63.14%
Acute Oral Toxicity (c) III 0.7325 73.25%
Estrogen receptor binding + 0.7081 70.81%
Androgen receptor binding + 0.6507 65.07%
Thyroid receptor binding - 0.4915 49.15%
Glucocorticoid receptor binding + 0.6870 68.70%
Aromatase binding + 0.6643 66.43%
PPAR gamma + 0.6405 64.05%
Honey bee toxicity - 0.8822 88.22%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5634 56.34%
Fish aquatic toxicity - 0.4111 41.11%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.59% 97.25%
CHEMBL2581 P07339 Cathepsin D 99.33% 98.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 98.05% 90.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.48% 96.09%
CHEMBL333 P08253 Matrix metalloproteinase-2 96.01% 96.31%
CHEMBL4588 P22894 Matrix metalloproteinase 8 94.23% 94.66%
CHEMBL1978 P11511 Cytochrome P450 19A1 93.70% 91.76%
CHEMBL5203 P33316 dUTP pyrophosphatase 93.42% 99.18%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 93.12% 82.38%
CHEMBL1902 P62942 FK506-binding protein 1A 93.05% 97.05%
CHEMBL321 P14780 Matrix metalloproteinase 9 92.02% 92.12%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.26% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.40% 97.09%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 90.11% 90.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.05% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.05% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.42% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.55% 93.56%
CHEMBL1949 P62937 Cyclophilin A 87.41% 98.57%
CHEMBL255 P29275 Adenosine A2b receptor 87.02% 98.59%
CHEMBL217 P14416 Dopamine D2 receptor 86.77% 95.62%
CHEMBL2996 Q05655 Protein kinase C delta 86.65% 97.79%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.47% 85.14%
CHEMBL3837 P07711 Cathepsin L 85.98% 96.61%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.83% 95.50%
CHEMBL299 P17252 Protein kinase C alpha 85.72% 98.03%
CHEMBL332 P03956 Matrix metalloproteinase-1 85.68% 94.50%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.26% 88.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 84.37% 97.64%
CHEMBL2189110 Q15910 Histone-lysine N-methyltransferase EZH2 84.25% 97.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.29% 94.45%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.69% 98.33%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.45% 95.00%
CHEMBL5255 O00206 Toll-like receptor 4 82.36% 92.50%
CHEMBL2443 P49862 Kallikrein 7 80.98% 94.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.77% 96.47%

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 53355788
LOTUS LTS0197626
wikiData Q104199532