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Emeriphenolicin F

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 3df04ef2-665c-452a-a05d-228868870082
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Glutamic acid and derivatives
IUPAC Name 1-O-methyl 5-O-(3,7,11-trimethyldodeca-2,6,10-trienyl) (2S)-2-[5,7-dihydroxy-3-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienoxy)-1H-isoindol-2-yl]pentanedioate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H63NO8/c1-30(2)14-10-16-32(5)18-12-20-34(7)24-26-52-40(47)23-22-38(44(50)51-9)45-29-37-36(43(45)49)28-39(46)42(41(37)48)53-27-25-35(8)21-13-19-33(6)17-11-15-31(3)4/h14-15,18-19,24-25,28,38,46,48H,10-13,16-17,20-23,26-27,29H2,1-9H3/t38-/m0/s1
InChI Key GVRLZOKOTXUSKQ-LHEWISCISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C44H63NO8
Molecular Weight 734.00 g/mol
Exact Mass 733.45536797 g/mol
Topological Polar Surface Area (TPSA) 123.00 Ų
XlogP 10.80
Atomic LogP (AlogP) 10.14
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 22

Synonyms

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1-O-methyl 5-O-(3,7,11-trimethyldodeca-2,6,10-trienyl) (2S)-2-[5,7-dihydroxy-3-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienoxy)-1H-isoindol-2-yl]pentanedioate
1-Methyl 5-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl) (2S)-2-(4,6-dihydroxy-1-oxo-5-((3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy)-2,3-dihydro-1H-isoindol-2-yl)pentanedioic acid
1-Methyl 5-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl) (2S)-2-{4,6-dihydroxy-1-oxo-5-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]-2,3-dihydro-1H-isoindol-2-yl}pentanedioic acid
1-O-methyl 5-O-(3,7,11-trimethyldodeca-2,6,10-trienyl) (2S)-2-(5,7-dihydroxy-3-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienoxy)-1H-isoindol-2-yl)pentanedioate
RefChem:136656
CHEBI:211242

2D Structure

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2D Structure of Emeriphenolicin F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8592 85.92%
Caco-2 - 0.8269 82.69%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6736 67.36%
OATP2B1 inhibitior + 0.5735 57.35%
OATP1B1 inhibitior + 0.8746 87.46%
OATP1B3 inhibitior + 0.9153 91.53%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9875 98.75%
P-glycoprotein inhibitior + 0.7990 79.90%
P-glycoprotein substrate + 0.5107 51.07%
CYP3A4 substrate + 0.6743 67.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8427 84.27%
CYP3A4 inhibition - 0.8343 83.43%
CYP2C9 inhibition - 0.8812 88.12%
CYP2C19 inhibition - 0.8306 83.06%
CYP2D6 inhibition - 0.9180 91.80%
CYP1A2 inhibition - 0.8382 83.82%
CYP2C8 inhibition - 0.6035 60.35%
CYP inhibitory promiscuity - 0.7289 72.89%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5014 50.14%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9078 90.78%
Skin irritation - 0.7752 77.52%
Skin corrosion - 0.9352 93.52%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6822 68.22%
Micronuclear + 0.7000 70.00%
Hepatotoxicity - 0.5205 52.05%
skin sensitisation - 0.8721 87.21%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7447 74.47%
Acute Oral Toxicity (c) III 0.6677 66.77%
Estrogen receptor binding + 0.8426 84.26%
Androgen receptor binding + 0.6358 63.58%
Thyroid receptor binding - 0.5243 52.43%
Glucocorticoid receptor binding + 0.7464 74.64%
Aromatase binding + 0.5630 56.30%
PPAR gamma + 0.7025 70.25%
Honey bee toxicity - 0.8088 80.88%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9613 96.13%

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 99.07% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.53% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.15% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 96.18% 91.49%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.55% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.93% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.28% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.06% 89.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.75% 89.34%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.53% 90.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.71% 94.33%
CHEMBL2535 P11166 Glucose transporter 85.47% 98.75%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.35% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 83.61% 94.73%
CHEMBL4208 P20618 Proteasome component C5 83.19% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.92% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.10% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 81.09% 91.19%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.33% 93.10%

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 139585844
LOTUS LTS0224524
wikiData Q77493048