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21-Hydroxy-1-[4-hydroxy-5-[(4-hydroxyphenyl)methyl]-2-oxopyrrol-3-yl]-2-methyl-22-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosane-1,11-dione

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 e1e8cc8a-931a-4571-a587-4e47ccec0b4f
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name 21-hydroxy-1-[4-hydroxy-5-[(4-hydroxyphenyl)methyl]-2-oxopyrrol-3-yl]-2-methyl-22-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosane-1,11-dione
SMILES (Canonical) CC(CCCCCCCCC(=O)CCCCCCCCCC(COC1C(C(C(C(O1)CO)O)O)O)O)C(=O)C2=C(C(=NC2=O)CC3=CC=C(C=C3)O)O
SMILES (Isomeric) CC(CCCCCCCCC(=O)CCCCCCCCCC(COC1C(C(C(C(O1)CO)O)O)O)O)C(=O)C2=C(C(=NC2=O)CC3=CC=C(C=C3)O)O
InChI InChI=1S/C40H61NO12/c1-26(34(46)33-35(47)31(41-39(33)51)23-27-19-21-29(44)22-20-27)15-11-7-5-6-9-13-17-28(43)16-12-8-3-2-4-10-14-18-30(45)25-52-40-38(50)37(49)36(48)32(24-42)53-40/h19-22,26,30,32,36-38,40,42,44-45,47-50H,2-18,23-25H2,1H3
InChI Key KOMHLFKWLYKZGV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H61NO12
Molecular Weight 747.90 g/mol
Exact Mass 747.41937638 g/mol
Topological Polar Surface Area (TPSA) 224.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 4.31
H-Bond Acceptor 12
H-Bond Donor 7
Rotatable Bonds 27

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 21-Hydroxy-1-[4-hydroxy-5-[(4-hydroxyphenyl)methyl]-2-oxopyrrol-3-yl]-2-methyl-22-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosane-1,11-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6608 66.08%
Caco-2 - 0.8607 86.07%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7623 76.23%
OATP2B1 inhibitior - 0.5755 57.55%
OATP1B1 inhibitior + 0.8407 84.07%
OATP1B3 inhibitior + 0.9324 93.24%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.6982 69.82%
P-glycoprotein inhibitior + 0.7177 71.77%
P-glycoprotein substrate + 0.5755 57.55%
CYP3A4 substrate + 0.6573 65.73%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8784 87.84%
CYP3A4 inhibition - 0.8183 81.83%
CYP2C9 inhibition - 0.8727 87.27%
CYP2C19 inhibition - 0.8235 82.35%
CYP2D6 inhibition - 0.8926 89.26%
CYP1A2 inhibition - 0.8180 81.80%
CYP2C8 inhibition + 0.6130 61.30%
CYP inhibitory promiscuity - 0.8370 83.70%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5725 57.25%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.9127 91.27%
Skin irritation - 0.7524 75.24%
Skin corrosion - 0.9278 92.78%
Ames mutagenesis - 0.7954 79.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6900 69.00%
Micronuclear + 0.6600 66.00%
Hepatotoxicity - 0.6770 67.70%
skin sensitisation - 0.8260 82.60%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.5895 58.95%
Acute Oral Toxicity (c) III 0.6312 63.12%
Estrogen receptor binding + 0.7903 79.03%
Androgen receptor binding + 0.7512 75.12%
Thyroid receptor binding - 0.5082 50.82%
Glucocorticoid receptor binding + 0.5604 56.04%
Aromatase binding + 0.6840 68.40%
PPAR gamma + 0.6399 63.99%
Honey bee toxicity - 0.7563 75.63%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6826 68.26%
Fish aquatic toxicity + 0.8954 89.54%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.93% 83.82%
CHEMBL2581 P07339 Cathepsin D 98.75% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.64% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.80% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.21% 91.11%
CHEMBL220 P22303 Acetylcholinesterase 96.03% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.56% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.52% 94.45%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 92.29% 95.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.92% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 90.25% 94.73%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 88.66% 93.10%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 88.09% 85.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.86% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.53% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 84.50% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.51% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.23% 96.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.06% 96.21%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.05% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.03% 100.00%

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 78159764
LOTUS LTS0021660
wikiData Q104170468