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Viridiofungin 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 10269449-9a03-4f5e-b9a1-dead3dd5ba34
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids
IUPAC Name 2-[(E)-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H46N2O9/c1-2-3-4-7-10-15-24(36)16-11-8-5-6-9-12-18-26(33(44,32(42)43)21-29(37)38)30(39)35-28(31(40)41)20-23-22-34-27-19-14-13-17-25(23)27/h12-14,17-19,22,26,28,34,44H,2-11,15-16,20-21H2,1H3,(H,35,39)(H,37,38)(H,40,41)(H,42,43)/b18-12+
InChI Key KXOCQGQADUMFQO-LDADJPATSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C33H46N2O9
Molecular Weight 614.70 g/mol
Exact Mass 614.32033105 g/mol
Topological Polar Surface Area (TPSA) 194.00 Ų
XlogP 5.10
Atomic LogP (AlogP) 5.01
H-Bond Acceptor 6
H-Bond Donor 6
Rotatable Bonds 23

Synonyms

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2-[(E)-1-[[1-Carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
2-((E)-1-((1-carboxy-2-(1H-indol-3-yl)ethyl)amino)-1,11-dioxooctadec-3-en-2-yl)-2-hydroxybutanedioic acid
RefChem:194457
CHEBI:213329

2D Structure

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2D Structure of Viridiofungin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9372 93.72%
Caco-2 - 0.8953 89.53%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5701 57.01%
OATP2B1 inhibitior - 0.7173 71.73%
OATP1B1 inhibitior + 0.8105 81.05%
OATP1B3 inhibitior + 0.9332 93.32%
MATE1 inhibitior - 0.9009 90.09%
OCT2 inhibitior - 0.8322 83.22%
BSEP inhibitior + 0.9439 94.39%
P-glycoprotein inhibitior + 0.6789 67.89%
P-glycoprotein substrate + 0.5917 59.17%
CYP3A4 substrate + 0.6392 63.92%
CYP2C9 substrate - 0.6035 60.35%
CYP2D6 substrate - 0.8513 85.13%
CYP3A4 inhibition - 0.7834 78.34%
CYP2C9 inhibition - 0.8270 82.70%
CYP2C19 inhibition - 0.7569 75.69%
CYP2D6 inhibition - 0.9072 90.72%
CYP1A2 inhibition - 0.7995 79.95%
CYP2C8 inhibition + 0.6366 63.66%
CYP inhibitory promiscuity - 0.6469 64.69%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6227 62.27%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9249 92.49%
Skin irritation - 0.7796 77.96%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4879 48.79%
Micronuclear + 0.7000 70.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.8645 86.45%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.9365 93.65%
Acute Oral Toxicity (c) III 0.6123 61.23%
Estrogen receptor binding + 0.7836 78.36%
Androgen receptor binding + 0.5892 58.92%
Thyroid receptor binding - 0.5869 58.69%
Glucocorticoid receptor binding + 0.6146 61.46%
Aromatase binding + 0.5392 53.92%
PPAR gamma + 0.5714 57.14%
Honey bee toxicity - 0.8736 87.36%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.9460 94.60%

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 99.71% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.36% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.10% 91.11%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 98.09% 91.81%
CHEMBL230 P35354 Cyclooxygenase-2 97.52% 89.63%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 97.45% 92.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.26% 95.56%
CHEMBL1255126 O15151 Protein Mdm4 93.94% 90.20%
CHEMBL1781 P11387 DNA topoisomerase I 93.42% 97.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.28% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.87% 93.56%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 89.17% 89.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.31% 100.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 87.63% 88.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.61% 96.00%
CHEMBL221 P23219 Cyclooxygenase-1 86.49% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.78% 99.23%
CHEMBL2535 P11166 Glucose transporter 84.22% 98.75%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.94% 100.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 83.08% 97.64%
CHEMBL3401 O75469 Pregnane X receptor 82.91% 94.73%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.66% 93.03%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.59% 96.90%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.47% 94.62%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 81.21% 92.29%
CHEMBL5028 O14672 ADAM10 80.86% 97.50%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 80.69% 85.83%

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 9851939
LOTUS LTS0269787
wikiData Q77495483