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5-O-methyl 1-O-(3,7,11-trimethyldodeca-2,6,10-trienyl) 2-[5,7-dihydroxy-3-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienoxy)-1H-isoindol-2-yl]pentanedioate

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 9ef84355-28f6-412a-b4a4-3fa31f94ec68
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 5-O-methyl 1-O-(3,7,11-trimethyldodeca-2,6,10-trienyl) 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)24-26-52-42-39(46)28-36-37(41(42)48)29-45(43(36)49)38(22-23-40(47)51-9)44(50)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
InChI Key SWIJZLDGQRZASW-UHFFFAOYSA-N
Popularity 0 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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There are no found synonyms.

2D Structure

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2D Structure of 5-O-methyl 1-O-(3,7,11-trimethyldodeca-2,6,10-trienyl) 2-[5,7-dihydroxy-3-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienoxy)-1H-isoindol-2-yl]pentanedioate

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 - 0.8291 82.91%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6736 67.36%
OATP2B1 inhibitior + 0.7138 71.38%
OATP1B1 inhibitior + 0.8692 86.92%
OATP1B3 inhibitior + 0.9153 91.53%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9817 98.17%
P-glycoprotein inhibitior + 0.8021 80.21%
P-glycoprotein substrate + 0.5215 52.15%
CYP3A4 substrate + 0.6637 66.37%
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 - 0.5890 58.90%
CYP inhibitory promiscuity - 0.7289 72.89%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5014 50.14%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9089 90.89%
Skin irritation - 0.7752 77.52%
Skin corrosion - 0.9352 93.52%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3697 36.97%
Micronuclear + 0.7000 70.00%
Hepatotoxicity - 0.5547 55.47%
skin sensitisation - 0.8721 87.21%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6546 65.46%
Acute Oral Toxicity (c) III 0.6677 66.77%
Estrogen receptor binding + 0.8243 82.43%
Androgen receptor binding + 0.6509 65.09%
Thyroid receptor binding + 0.5387 53.87%
Glucocorticoid receptor binding + 0.7242 72.42%
Aromatase binding + 0.5946 59.46%
PPAR gamma + 0.6940 69.40%
Honey bee toxicity - 0.8348 83.48%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5100 51.00%
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 99.00% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.43% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.99% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.19% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.90% 85.14%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.23% 89.34%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.83% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 91.66% 91.49%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.74% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.90% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 85.47% 94.73%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.44% 94.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.07% 86.33%
CHEMBL2535 P11166 Glucose transporter 84.93% 98.75%
CHEMBL340 P08684 Cytochrome P450 3A4 84.13% 91.19%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.13% 99.15%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 83.78% 92.08%
CHEMBL4208 P20618 Proteasome component C5 83.47% 90.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.34% 91.07%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.02% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.59% 99.23%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.41% 96.90%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 80.91% 95.17%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.02% 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 163062268
LOTUS LTS0270047
wikiData Q104197731