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Elaeodendroside U

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 b897b0c7-9a7e-4340-91b3-9f3e64f030ae
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 3-[(2R,3R,8R,9S,10R,13R,14S,17R)-2,14-dihydroxy-3-[(2S,3S,4S)-3-hydroxy-4-methoxyoxan-2-yl]oxy-10,13-dimethyl-12-oxo-2,3,6,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H40O9/c1-27-13-20(30)22(38-26-25(33)21(35-3)7-9-36-26)11-16(27)4-5-18-19(27)12-23(31)28(2)17(6-8-29(18,28)34)15-10-24(32)37-14-15/h10-11,17-22,25-26,30,33-34H,4-9,12-14H2,1-3H3/t17-,18-,19+,20-,21+,22-,25+,26+,27+,28+,29+/m1/s1
InChI Key PESZVAPIHIOBQI-HDOPOQRKSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C29H40O9
Molecular Weight 532.60 g/mol
Exact Mass 532.26723285 g/mol
Topological Polar Surface Area (TPSA) 132.00 Ų
XlogP -0.10
Atomic LogP (AlogP) 1.82
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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CHEBI:65829
(2alpha,3beta)-3-[(4-deoxy-3-O-methyl-alpha-L-erythro-pentopyranosyl)oxy]-2,14-dihydroxy-12-oxocarda-4,20(22)-dienolide
4-[(2R,3R,8R,9S,10R,13R,14S,17R)-2,14-dihydroxy-3-{[(2S,3S,4S)-3-hydroxy-4-methoxytetrahydro-2H-pyran-2-yl]oxy}-10,13-dimethyl-12-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]furan-2(5H)-one
CHEMBL376168
Q27134322
3-[(2R,3R,8R,9S,10R,13R,14S,17R)-2,14-dihydroxy-3-[(2S,3S,4S)-3-hydroxy-4-methoxyoxan-2-yl]oxy-10,13-dimethyl-12-oxo-2,3,6,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

2D Structure

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2D Structure of Elaeodendroside U

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9719 97.19%
Caco-2 - 0.8069 80.69%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8669 86.69%
OATP2B1 inhibitior - 0.7187 71.87%
OATP1B1 inhibitior + 0.9132 91.32%
OATP1B3 inhibitior + 0.9773 97.73%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9102 91.02%
P-glycoprotein inhibitior + 0.5818 58.18%
P-glycoprotein substrate + 0.6837 68.37%
CYP3A4 substrate + 0.7105 71.05%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9080 90.80%
CYP3A4 inhibition - 0.8605 86.05%
CYP2C9 inhibition - 0.9134 91.34%
CYP2C19 inhibition - 0.9401 94.01%
CYP2D6 inhibition - 0.9535 95.35%
CYP1A2 inhibition - 0.9180 91.80%
CYP2C8 inhibition + 0.4809 48.09%
CYP inhibitory promiscuity - 0.9560 95.60%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Danger 0.4688 46.88%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9417 94.17%
Skin irritation - 0.5345 53.45%
Skin corrosion - 0.9361 93.61%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3987 39.87%
Micronuclear - 0.7400 74.00%
Hepatotoxicity + 0.5284 52.84%
skin sensitisation - 0.9171 91.71%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.5560 55.60%
Acute Oral Toxicity (c) I 0.7941 79.41%
Estrogen receptor binding + 0.7766 77.66%
Androgen receptor binding + 0.8016 80.16%
Thyroid receptor binding - 0.6521 65.21%
Glucocorticoid receptor binding + 0.7647 76.47%
Aromatase binding + 0.7210 72.10%
PPAR gamma - 0.5617 56.17%
Honey bee toxicity - 0.6764 67.64%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9660 96.60%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.44% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.67% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.05% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.36% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.45% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 91.53% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.84% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.71% 86.33%
CHEMBL2581 P07339 Cathepsin D 89.36% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.75% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.55% 92.94%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.78% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.74% 95.89%
CHEMBL3038469 P24941 CDK2/Cyclin A 85.39% 91.38%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.24% 92.62%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.85% 96.77%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 83.42% 95.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.32% 94.00%
CHEMBL5255 O00206 Toll-like receptor 4 83.15% 92.50%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.09% 97.33%
CHEMBL1871 P10275 Androgen Receptor 80.48% 96.43%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 80.06% 98.00%

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 16736469
LOTUS LTS0181429
wikiData Q27134322