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Phomopsin A

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 22383175-f403-4dcc-9325-780b936d3056
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (E)-2-[[(E)-2-[[(2S)-1-[(3R,4S,7S,10S,11S)-14-chloro-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-prop-1-en-2-yl-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]-2,5-dihydropyrrole-2-carbonyl]amino]-3-methylpent-2-enoyl]amino]but-2-enedioic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H45ClN6O12/c1-8-17(5)25(32(50)39-20(35(53)54)15-23(44)45)41-30(48)21-11-10-12-43(21)34(52)29-36(6,9-2)55-22-14-18(13-19(37)28(22)47)27(46)26(38-7)33(51)40-24(16(3)4)31(49)42-29/h10-11,13-15,21,24,26-27,29,38,46-47H,3,8-9,12H2,1-2,4-7H3,(H,39,50)(H,40,51)(H,41,48)(H,42,49)(H,44,45)(H,53,54)/b20-15+,25-17+/t21-,24-,26-,27-,29+,36+/m0/s1
InChI Key FAFRRYBYQKPKSY-AJSRVUJESA-N
Popularity 62 references in papers

Physical and Chemical Properties

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Molecular Formula C36H45ClN6O12
Molecular Weight 789.20 g/mol
Exact Mass 788.2783986 g/mol
Topological Polar Surface Area (TPSA) 273.00 Ų
XlogP 0.30
Atomic LogP (AlogP) 0.51
H-Bond Acceptor 11
H-Bond Donor 9
Rotatable Bonds 11

Synonyms

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64925-80-0
NSC 381839
Phomopsin
CHEMBL446991
SCHEMBL1096541
CHEBI:187495
DTXSID201017600
C19955
Q27461160
(2E)-2-{[(2E)-2-({[(2S)-1-{[(3R,4S,7S,10S,11S)-14-chloro-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-7-(1-methylethenyl)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-4-yl]carbonyl}-2,5-dihydro-1H-pyrrol-2-yl]carbonyl}amino)-3-methylpent-2-enoyl]amino}but-2-enedioic acid
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Phomopsin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7913 79.13%
Caco-2 - 0.8636 86.36%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.4464 44.64%
OATP2B1 inhibitior - 0.5733 57.33%
OATP1B1 inhibitior + 0.7807 78.07%
OATP1B3 inhibitior + 0.9290 92.90%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9294 92.94%
BSEP inhibitior + 0.8065 80.65%
P-glycoprotein inhibitior + 0.7485 74.85%
P-glycoprotein substrate + 0.7634 76.34%
CYP3A4 substrate + 0.7293 72.93%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8382 83.82%
CYP3A4 inhibition - 0.8430 84.30%
CYP2C9 inhibition - 0.7806 78.06%
CYP2C19 inhibition - 0.7268 72.68%
CYP2D6 inhibition - 0.8710 87.10%
CYP1A2 inhibition - 0.8194 81.94%
CYP2C8 inhibition + 0.8303 83.03%
CYP inhibitory promiscuity - 0.7873 78.73%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7038 70.38%
Carcinogenicity (trinary) Non-required 0.4624 46.24%
Eye corrosion - 0.9828 98.28%
Eye irritation - 0.9087 90.87%
Skin irritation - 0.7566 75.66%
Skin corrosion - 0.9180 91.80%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6453 64.53%
Micronuclear + 0.8700 87.00%
Hepatotoxicity + 0.5806 58.06%
skin sensitisation - 0.8338 83.38%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.5479 54.79%
Acute Oral Toxicity (c) III 0.5842 58.42%
Estrogen receptor binding + 0.8039 80.39%
Androgen receptor binding + 0.7434 74.34%
Thyroid receptor binding + 0.6221 62.21%
Glucocorticoid receptor binding + 0.6493 64.93%
Aromatase binding + 0.6508 65.08%
PPAR gamma + 0.7493 74.93%
Honey bee toxicity - 0.6715 67.15%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9817 98.17%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.74% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.23% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.01% 96.09%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 96.49% 92.29%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.90% 94.45%
CHEMBL4208 P20618 Proteasome component C5 94.09% 90.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 93.45% 89.34%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.73% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.44% 86.33%
CHEMBL255 P29275 Adenosine A2b receptor 89.34% 98.59%
CHEMBL221 P23219 Cyclooxygenase-1 87.72% 90.17%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.13% 96.90%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.11% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.80% 97.09%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 86.35% 85.11%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 85.05% 80.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.17% 95.89%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 83.69% 95.64%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.65% 89.50%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 82.71% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.40% 91.07%
CHEMBL3401 O75469 Pregnane X receptor 81.27% 94.73%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.17% 90.71%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.18% 96.77%

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 6438581
LOTUS LTS0017252
wikiData Q27461160