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(2Z,6R,8S)-6-Hydroxy-2-[(E)-1,17,21-trihydroxy-2,4-dimethyl-26-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-14-enylidene]-5,6,7,8-tetrahydropyrrolizine-1,3-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 00ee897f-56a4-4760-b3fe-723d6c3b95cb
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name (2Z,6R,8S)-6-hydroxy-2-[(E)-1,17,21-trihydroxy-2,4-dimethyl-26-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-14-enylidene]-5,6,7,8-tetrahydropyrrolizine-1,3-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H71NO12/c1-27(23-28(2)35(47)34-36(48)32-24-31(46)25-42(32)40(34)52)17-12-9-7-5-3-4-6-8-10-13-18-29(44)20-16-21-30(45)19-14-11-15-22-53-41-39(51)38(50)37(49)33(26-43)54-41/h10,13,27-33,37-39,41,43-47,49-51H,3-9,11-12,14-26H2,1-2H3/b13-10+,35-34-/t27?,28?,29?,30?,31-,32+,33-,37-,38+,39+,41-/m1/s1
InChI Key MGYSOSIDALEBDU-KOYWNODBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H71NO12
Molecular Weight 770.00 g/mol
Exact Mass 769.49762670 g/mol
Topological Polar Surface Area (TPSA) 218.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 3.73
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 27

Synonyms

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(2Z,6R,8S)-6-Hydroxy-2-[(E)-1,17,21-trihydroxy-2,4-dimethyl-26-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-14-enylidene]-5,6,7,8-tetrahydropyrrolizine-1,3-dione

2D Structure

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2D Structure of (2Z,6R,8S)-6-Hydroxy-2-[(E)-1,17,21-trihydroxy-2,4-dimethyl-26-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-14-enylidene]-5,6,7,8-tetrahydropyrrolizine-1,3-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6151 61.51%
Caco-2 - 0.8575 85.75%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6768 67.68%
OATP2B1 inhibitior - 0.5728 57.28%
OATP1B1 inhibitior + 0.8121 81.21%
OATP1B3 inhibitior + 0.9381 93.81%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8945 89.45%
P-glycoprotein inhibitior + 0.6986 69.86%
P-glycoprotein substrate + 0.5315 53.15%
CYP3A4 substrate + 0.6922 69.22%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8857 88.57%
CYP3A4 inhibition - 0.9708 97.08%
CYP2C9 inhibition - 0.9339 93.39%
CYP2C19 inhibition - 0.9365 93.65%
CYP2D6 inhibition - 0.9487 94.87%
CYP1A2 inhibition - 0.9019 90.19%
CYP2C8 inhibition + 0.5134 51.34%
CYP inhibitory promiscuity - 0.9417 94.17%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4432 44.32%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.9077 90.77%
Skin irritation - 0.7509 75.09%
Skin corrosion - 0.9306 93.06%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3886 38.86%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.6020 60.20%
skin sensitisation - 0.8765 87.65%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.7551 75.51%
Acute Oral Toxicity (c) III 0.5606 56.06%
Estrogen receptor binding + 0.7280 72.80%
Androgen receptor binding + 0.6726 67.26%
Thyroid receptor binding - 0.5993 59.93%
Glucocorticoid receptor binding - 0.5196 51.96%
Aromatase binding + 0.5951 59.51%
PPAR gamma + 0.6276 62.76%
Honey bee toxicity - 0.7806 78.06%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.6734 67.34%

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
CHEMBL2581 P07339 Cathepsin D 98.88% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.18% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.12% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.31% 99.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.44% 96.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.56% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.51% 89.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.07% 97.29%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.89% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.81% 90.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.65% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.05% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 84.30% 92.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.28% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.84% 93.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.33% 89.34%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 82.16% 92.32%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.01% 93.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.28% 86.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.48% 100.00%

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 155859127
LOTUS LTS0163914
wikiData Q105163667