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Epicoccin P

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 08e881f5-f82b-4e8b-8b34-5de6b72de3b3
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
IUPAC Name (1R,4S,5S,8S,9S,11R,14S,15S,17S,19R)-5,8,15-trihydroxy-11-methylsulfanyl-21-thia-3,13-diazahexacyclo[15.3.1.01,13.03,11.04,9.014,19]henicosane-2,12,18-trione
SMILES (Canonical) CSC12CC3C(CCC(C3N1C(=O)C45CC6C(N4C2=O)C(CC(C6=O)S5)O)O)O
SMILES (Isomeric) CS[C@@]12C[C@@H]3[C@H](CC[C@@H]([C@H]3N1C(=O)[C@]45C[C@@H]6[C@H](N4C2=O)[C@H](C[C@@H](C6=O)S5)O)O)O
InChI InChI=1S/C19H24N2O6S2/c1-28-18-5-7-9(22)2-3-10(23)13(7)20(18)17(27)19-6-8-14(21(19)16(18)26)11(24)4-12(29-19)15(8)25/h7-14,22-24H,2-6H2,1H3/t7-,8-,9+,10+,11+,12+,13+,14+,18-,19-/m1/s1
InChI Key UQUQAJOQSLPCBH-OZJOOMBYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C19H24N2O6S2
Molecular Weight 440.50 g/mol
Exact Mass 440.10757884 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -0.85
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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(1R,4S,5S,8S,9S,11R,14S,15S,17S,19R)-5,8,15-Trihydroxy-11-(methylsulphanyl)-21-thia-3,13-diazahexacyclo(15.3.1.0,.0,.0,.0,)henicosane-2,12,18-trione
(1R,4S,5S,8S,9S,11R,14S,15S,17S,19R)-5,8,15-Trihydroxy-11-(methylsulphanyl)-21-thia-3,13-diazahexacyclo[15.3.1.0,.0,.0,.0,]henicosane-2,12,18-trione
(1R,4S,5S,8S,9S,11R,14S,15S,17S,19R)-5,8,15-trihydroxy-11-methylsulfanyl-21-thia-3,13-diazahexacyclo(15.3.1.01,13.03,11.04,9.014,19)henicosane-2,12,18-trione
(1R,4S,5S,8S,9S,11R,14S,15S,17S,19R)-5,8,15-trihydroxy-11-methylsulfanyl-21-thia-3,13-diazahexacyclo[15.3.1.01,13.03,11.04,9.014,19]henicosane-2,12,18-trione
RefChem:137180
CHEBI:225191
(1R,4S,5S,8S,9S,11R,14S,15S,17S,19R)-5,8,15-trihydroxy-11-methylsulanyl-21-thia-3,13-diazahexacyclo[15.3.1.01,13.03,11.04,9.014,19]henicosane-2,12,18-trione

2D Structure

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2D Structure of Epicoccin P

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6719 67.19%
Caco-2 - 0.7558 75.58%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6712 67.12%
OATP2B1 inhibitior - 0.8608 86.08%
OATP1B1 inhibitior + 0.9014 90.14%
OATP1B3 inhibitior + 0.9399 93.99%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7893 78.93%
BSEP inhibitior - 0.7568 75.68%
P-glycoprotein inhibitior - 0.7197 71.97%
P-glycoprotein substrate - 0.6209 62.09%
CYP3A4 substrate + 0.6585 65.85%
CYP2C9 substrate - 0.7986 79.86%
CYP2D6 substrate - 0.8120 81.20%
CYP3A4 inhibition - 0.8154 81.54%
CYP2C9 inhibition - 0.7912 79.12%
CYP2C19 inhibition - 0.7607 76.07%
CYP2D6 inhibition - 0.8639 86.39%
CYP1A2 inhibition - 0.8553 85.53%
CYP2C8 inhibition - 0.6001 60.01%
CYP inhibitory promiscuity - 0.8562 85.62%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6181 61.81%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.9535 95.35%
Skin irritation - 0.7630 76.30%
Skin corrosion - 0.9194 91.94%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6396 63.96%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8472 84.72%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.6814 68.14%
Acute Oral Toxicity (c) III 0.5814 58.14%
Estrogen receptor binding + 0.6749 67.49%
Androgen receptor binding + 0.7318 73.18%
Thyroid receptor binding - 0.5369 53.69%
Glucocorticoid receptor binding + 0.6118 61.18%
Aromatase binding - 0.5216 52.16%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.6636 66.36%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity - 0.4272 42.72%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.30% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.47% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.86% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 88.76% 91.19%
CHEMBL221 P23219 Cyclooxygenase-1 88.16% 90.17%
CHEMBL2581 P07339 Cathepsin D 87.65% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.20% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.77% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.61% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.88% 100.00%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 82.85% 95.27%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.68% 86.92%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.13% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.08% 93.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.89% 97.50%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.16% 90.24%

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 46873160
NPASS NPC207814
LOTUS LTS0264535
wikiData Q77624895