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Vinylamycin

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 a9e066f9-3fdb-4071-83c5-92b44ac97ecb
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3R,6S,9E)-14-(2-hydroxyethyl)-6-methyl-11-methylidene-15-octan-2-yl-3-propan-2-yl-1-oxa-4,7,12-triazacyclopentadec-9-ene-2,5,8,13-tetrone
SMILES (Canonical) CCCCCCC(C)C1C(C(=O)NC(=C)C=CC(=O)NC(C(=O)NC(C(=O)O1)C(C)C)C)CCO
SMILES (Isomeric) CCCCCCC(C)C1C(C(=O)NC(=C)/C=C/C(=O)N[C@H](C(=O)N[C@@H](C(=O)O1)C(C)C)C)CCO
InChI InChI=1S/C26H43N3O6/c1-7-8-9-10-11-17(4)23-20(14-15-30)25(33)27-18(5)12-13-21(31)28-19(6)24(32)29-22(16(2)3)26(34)35-23/h12-13,16-17,19-20,22-23,30H,5,7-11,14-15H2,1-4,6H3,(H,27,33)(H,28,31)(H,29,32)/b13-12+/t17?,19-,20?,22+,23?/m0/s1
InChI Key ONGSLGFACDWAIV-OIXFFAKGSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C26H43N3O6
Molecular Weight 493.60 g/mol
Exact Mass 493.31518610 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 2.35
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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(3R,6S,9E)-14-(2-hydroxyethyl)-3-isopropyl-6-methyl-11-methylene-15-(octan-2-yl)-1-oxa-4,7,12-triazacyclopentadec-9-ene-2,5,8,13-tetrone
CHEBI:66360
Q27134906

2D Structure

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2D Structure of Vinylamycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8503 85.03%
Caco-2 - 0.8103 81.03%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7544 75.44%
OATP2B1 inhibitior - 0.8612 86.12%
OATP1B1 inhibitior + 0.8349 83.49%
OATP1B3 inhibitior + 0.8947 89.47%
MATE1 inhibitior - 0.8812 88.12%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.6451 64.51%
P-glycoprotein inhibitior + 0.5780 57.80%
P-glycoprotein substrate + 0.7044 70.44%
CYP3A4 substrate + 0.6459 64.59%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8935 89.35%
CYP3A4 inhibition + 0.7809 78.09%
CYP2C9 inhibition - 0.8582 85.82%
CYP2C19 inhibition - 0.8730 87.30%
CYP2D6 inhibition - 0.9022 90.22%
CYP1A2 inhibition - 0.8586 85.86%
CYP2C8 inhibition + 0.4527 45.27%
CYP inhibitory promiscuity - 0.9780 97.80%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.5893 58.93%
Eye corrosion - 0.9861 98.61%
Eye irritation - 0.9514 95.14%
Skin irritation - 0.7654 76.54%
Skin corrosion - 0.9340 93.40%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5855 58.55%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.5590 55.90%
skin sensitisation - 0.8512 85.12%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.8369 83.69%
Acute Oral Toxicity (c) III 0.6575 65.75%
Estrogen receptor binding + 0.6692 66.92%
Androgen receptor binding + 0.7329 73.29%
Thyroid receptor binding - 0.4920 49.20%
Glucocorticoid receptor binding + 0.7193 71.93%
Aromatase binding + 0.6284 62.84%
PPAR gamma + 0.6286 62.86%
Honey bee toxicity - 0.8908 89.08%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5232 52.32%
Fish aquatic toxicity + 0.9224 92.24%

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 98.10% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.62% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 96.08% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.87% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.75% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 95.29% 89.63%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.86% 90.08%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.48% 97.29%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 92.82% 92.88%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.23% 96.09%
CHEMBL299 P17252 Protein kinase C alpha 90.83% 98.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.89% 99.17%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 89.02% 90.24%
CHEMBL1949 P62937 Cyclophilin A 88.27% 98.57%
CHEMBL2885 P07451 Carbonic anhydrase III 86.50% 87.45%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.44% 88.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.95% 90.71%
CHEMBL1937 Q92769 Histone deacetylase 2 84.89% 94.75%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.75% 96.61%
CHEMBL3401 O75469 Pregnane X receptor 84.56% 94.73%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.36% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.74% 93.56%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 83.59% 92.29%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.52% 89.34%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.14% 91.81%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 83.10% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.06% 95.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.71% 96.90%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.58% 96.47%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 82.40% 92.08%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.03% 91.24%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 81.35% 95.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.20% 95.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.70% 100.00%

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 70678757
LOTUS LTS0029759
wikiData Q27134906