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Valgamicin C

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 376183c0-8053-4208-a666-b96d8345206d
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3R,6S,9R,12S,15R,18S)-3-(1-hydroxycyclopropyl)-10-methyl-6,9,12,15-tetra(propan-2-yl)-7,13-dioxa-1,4,10,16-tetrazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
SMILES (Canonical) CC(C)C1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)NC(C(=O)N2CCCC2C(=O)N1)C3(CC3)O)C(C)C)C(C)C)C)C(C)C
SMILES (Isomeric) CC(C)[C@@H]1C(=O)O[C@H](C(=O)N([C@@H](C(=O)O[C@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N1)C3(CC3)O)C(C)C)C(C)C)C)C(C)C
InChI InChI=1S/C31H50N4O9/c1-15(2)20-29(40)44-23(18(7)8)27(38)34(9)21(16(3)4)30(41)43-22(17(5)6)26(37)33-24(31(42)12-13-31)28(39)35-14-10-11-19(35)25(36)32-20/h15-24,42H,10-14H2,1-9H3,(H,32,36)(H,33,37)/t19-,20+,21+,22-,23-,24-/m0/s1
InChI Key JCPCKJXCAPNLKN-ZUYVPRDGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H50N4O9
Molecular Weight 622.70 g/mol
Exact Mass 622.35777919 g/mol
Topological Polar Surface Area (TPSA) 172.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 0.76
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Valgamicin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7171 71.71%
Caco-2 - 0.8166 81.66%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.4700 47.00%
OATP2B1 inhibitior - 0.8528 85.28%
OATP1B1 inhibitior + 0.8701 87.01%
OATP1B3 inhibitior + 0.9296 92.96%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9561 95.61%
BSEP inhibitior - 0.6553 65.53%
P-glycoprotein inhibitior + 0.6722 67.22%
P-glycoprotein substrate + 0.6915 69.15%
CYP3A4 substrate + 0.6417 64.17%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.8511 85.11%
CYP3A4 inhibition - 0.8977 89.77%
CYP2C9 inhibition - 0.8953 89.53%
CYP2C19 inhibition - 0.8747 87.47%
CYP2D6 inhibition - 0.9077 90.77%
CYP1A2 inhibition - 0.8666 86.66%
CYP2C8 inhibition - 0.8382 83.82%
CYP inhibitory promiscuity - 0.9925 99.25%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5780 57.80%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.9283 92.83%
Skin irritation - 0.7787 77.87%
Skin corrosion - 0.9136 91.36%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6617 66.17%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5908 59.08%
skin sensitisation - 0.8708 87.08%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.4838 48.38%
Acute Oral Toxicity (c) III 0.5876 58.76%
Estrogen receptor binding + 0.7107 71.07%
Androgen receptor binding + 0.6457 64.57%
Thyroid receptor binding + 0.5376 53.76%
Glucocorticoid receptor binding + 0.6522 65.22%
Aromatase binding + 0.6584 65.84%
PPAR gamma + 0.6597 65.97%
Honey bee toxicity - 0.8725 87.25%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity - 0.7757 77.57%

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 99.47% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.79% 85.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.25% 90.08%
CHEMBL2581 P07339 Cathepsin D 96.70% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.42% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.06% 96.09%
CHEMBL4072 P07858 Cathepsin B 95.86% 93.67%
CHEMBL333 P08253 Matrix metalloproteinase-2 95.52% 96.31%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 92.90% 93.03%
CHEMBL3837 P07711 Cathepsin L 92.27% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.85% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 91.68% 94.75%
CHEMBL217 P14416 Dopamine D2 receptor 90.78% 95.62%
CHEMBL4588 P22894 Matrix metalloproteinase 8 90.76% 94.66%
CHEMBL3524 P56524 Histone deacetylase 4 90.39% 92.97%
CHEMBL1902 P62942 FK506-binding protein 1A 90.05% 97.05%
CHEMBL332 P03956 Matrix metalloproteinase-1 89.63% 94.50%
CHEMBL5203 P33316 dUTP pyrophosphatase 89.35% 99.18%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.03% 82.38%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.69% 88.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.96% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.48% 97.09%
CHEMBL4073 P09237 Matrix metalloproteinase 7 86.50% 97.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.91% 99.23%
CHEMBL321 P14780 Matrix metalloproteinase 9 84.92% 92.12%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.73% 96.38%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.95% 100.00%
CHEMBL3012 Q13946 Phosphodiesterase 7A 82.31% 99.29%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.16% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.99% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.77% 91.03%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.33% 91.24%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.27% 93.00%
CHEMBL299 P17252 Protein kinase C alpha 80.33% 98.03%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.10% 93.04%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.00% 90.71%

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 139589499
LOTUS LTS0225758
wikiData Q105125017