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Virginiafactin D

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 7127db43-bf22-48e4-af1b-9b693ce3cf11
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(3R)-3-hydroxydodecanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C56H103N9O13/c1-14-16-17-18-19-20-21-22-38(67)30-47(69)58-40(25-32(3)4)50(71)61-41(26-33(5)6)51(72)59-39(23-24-46(57)68)49(70)60-42(27-34(7)8)53(74)64-45(31-66)54(75)65-48(37(13)15-2)55(76)62-43(28-35(9)10)52(73)63-44(56(77)78)29-36(11)12/h32-45,48,66-67H,14-31H2,1-13H3,(H2,57,68)(H,58,69)(H,59,72)(H,60,70)(H,61,71)(H,62,76)(H,63,73)(H,64,74)(H,65,75)(H,77,78)/t37-,38+,39+,40-,41-,42-,43+,44-,45+,48-/m0/s1
InChI Key IKZMQODPBFEJGI-KCFSDCCJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C56H103N9O13
Molecular Weight 1110.50 g/mol
Exact Mass 1109.76753437 g/mol
Topological Polar Surface Area (TPSA) 354.00 Ų
XlogP 7.30
Atomic LogP (AlogP) 3.38
H-Bond Acceptor 12
H-Bond Donor 12
Rotatable Bonds 42

Synonyms

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(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(3R)-3-hydroxydodecanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
(2S)-2-(((2R)-2-(((2S,3S)-2-(((2R)-2-(((2S)-2-(((2R)-5-amino-2-(((2S)-2-(((2S)-2-(((3R)-3-hydroxydodecanoyl)amino)-4-methylpentanoyl)amino)-4-methylpentanoyl)amino)-5-oxopentanoyl)amino)-4-methylpentanoyl)amino)-3-hydroxypropanoyl)amino)-3-methylpentanoyl)amino)-4-methylpentanoyl)amino)-4-methylpentanoic acid
RefChem:194438
CHEBI:220483

2D Structure

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2D Structure of Virginiafactin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8017 80.17%
Caco-2 - 0.8599 85.99%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.6818 68.18%
OATP2B1 inhibitior - 0.8631 86.31%
OATP1B1 inhibitior + 0.8726 87.26%
OATP1B3 inhibitior + 0.9148 91.48%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9294 92.94%
P-glycoprotein inhibitior + 0.7407 74.07%
P-glycoprotein substrate + 0.7533 75.33%
CYP3A4 substrate + 0.6245 62.45%
CYP2C9 substrate + 0.6139 61.39%
CYP2D6 substrate - 0.8601 86.01%
CYP3A4 inhibition - 0.6710 67.10%
CYP2C9 inhibition - 0.8519 85.19%
CYP2C19 inhibition - 0.8613 86.13%
CYP2D6 inhibition - 0.8279 82.79%
CYP1A2 inhibition - 0.8642 86.42%
CYP2C8 inhibition - 0.6278 62.78%
CYP inhibitory promiscuity - 0.9453 94.53%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6619 66.19%
Eye corrosion - 0.9814 98.14%
Eye irritation - 0.8966 89.66%
Skin irritation - 0.8763 87.63%
Skin corrosion - 0.9671 96.71%
Ames mutagenesis - 0.8700 87.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3716 37.16%
Micronuclear + 0.5700 57.00%
Hepatotoxicity + 0.5510 55.10%
skin sensitisation - 0.9053 90.53%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity - 0.6275 62.75%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity + 0.4628 46.28%
Acute Oral Toxicity (c) III 0.7616 76.16%
Estrogen receptor binding + 0.7648 76.48%
Androgen receptor binding + 0.6274 62.74%
Thyroid receptor binding - 0.5098 50.98%
Glucocorticoid receptor binding + 0.5971 59.71%
Aromatase binding + 0.6919 69.19%
PPAR gamma + 0.7578 75.78%
Honey bee toxicity - 0.9112 91.12%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5052 50.52%
Fish aquatic toxicity + 0.6455 64.55%

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 99.67% 98.95%
CHEMBL3837 P07711 Cathepsin L 98.63% 96.61%
CHEMBL3359 P21462 Formyl peptide receptor 1 98.41% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.12% 99.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 97.21% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.62% 96.09%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 95.31% 98.94%
CHEMBL4040 P28482 MAP kinase ERK2 95.29% 83.82%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 95.19% 100.00%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 94.79% 97.43%
CHEMBL2514 O95665 Neurotensin receptor 2 94.31% 100.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 94.25% 92.08%
CHEMBL4801 P29466 Caspase-1 93.75% 96.85%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 93.69% 97.23%
CHEMBL230 P35354 Cyclooxygenase-2 93.08% 89.63%
CHEMBL3776 Q14790 Caspase-8 92.92% 97.06%
CHEMBL221 P23219 Cyclooxygenase-1 91.92% 90.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.62% 96.47%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.58% 96.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.10% 92.86%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 91.05% 91.81%
CHEMBL2094135 Q96BI3 Gamma-secretase 91.04% 98.05%
CHEMBL236 P41143 Delta opioid receptor 90.92% 99.35%
CHEMBL1255126 O15151 Protein Mdm4 89.70% 90.20%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.59% 90.71%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 89.23% 90.24%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.04% 100.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 89.00% 96.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.82% 91.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.65% 93.00%
CHEMBL3176 O43603 Galanin receptor 2 87.91% 98.89%
CHEMBL340 P08684 Cytochrome P450 3A4 87.59% 91.19%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.83% 96.95%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 86.83% 98.33%
CHEMBL2885 P07451 Carbonic anhydrase III 86.63% 87.45%
CHEMBL299 P17252 Protein kinase C alpha 86.61% 98.03%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 86.20% 97.50%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 85.95% 95.20%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.39% 89.50%
CHEMBL2334 P42574 Caspase-3 85.22% 98.25%
CHEMBL4662 P28074 Proteasome Macropain subunit MB1 85.13% 93.85%
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 83.26% 92.26%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 82.63% 92.32%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 82.13% 92.29%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.34% 97.21%
CHEMBL237 P41145 Kappa opioid receptor 81.26% 98.10%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.13% 95.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.93% 100.00%
CHEMBL259 P32245 Melanocortin receptor 4 80.73% 95.38%
CHEMBL3018 Q9Y5Y6 Matriptase 80.67% 98.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.56% 96.90%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 146684687
LOTUS LTS0089032
wikiData Q105115036