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Elaeodendroside W

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 30319474-ed40-4eab-a90f-c138aa024892
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
IUPAC Name (3S,5S,8R,9S,10S,11R,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,11,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H52O16/c1-15-29(51-31-27(43)25(41)24(40)21(12-36)50-31)26(42)28(44)30(48-15)49-17-3-6-33(14-37)23-19(4-7-34(33,45)10-17)35(46)8-5-18(16-9-22(39)47-13-16)32(35,2)11-20(23)38/h9,14-15,17-21,23-31,36,38,40-46H,3-8,10-13H2,1-2H3/t15-,17+,18-,19-,20-,21-,23-,24-,25-,26+,27-,28-,29-,30+,31+,32-,33+,34+,35+/m1/s1
InChI Key XPFIWTDYADXSKF-PCUDRXQQSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C35H52O16
Molecular Weight 728.80 g/mol
Exact Mass 728.32553557 g/mol
Topological Polar Surface Area (TPSA) 262.00 Ų
XlogP -3.40
Atomic LogP (AlogP) -2.45
H-Bond Acceptor 16
H-Bond Donor 9
Rotatable Bonds 7

Synonyms

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CHEBI:65831
sarmentosigenin-3beta-O-[beta-allosyl-(1->4)-beta-6-deoxyalloside]
(3beta,5beta,11alpha)-3-{[4-O-(beta-D-allopyranosyl)-6-deoxy-beta-D-allopyranosyl]oxy}-5,11,14-trihydroxy-19-oxocard-20(22)-enolide
Sarmentosigenin-3b-O-(b-allosyl-(1->4)-b-6-deoxyalloside)
Sarmentosigenin-3b-O-[b-allosyl-(1->4)-b-6-deoxyalloside]
Sarmentosigenin-3beta-O-(beta-allosyl-(1->4)-beta-6-deoxyalloside)
Sarmentosigenin-3I2-O-(I2-allosyl-(1->4)-I2-6-deoxyalloside)
Sarmentosigenin-3I2-O-[I2-allosyl-(1->4)-I2-6-deoxyalloside]
(3beta,5beta,11alpha)-3-((4-O-(beta-D-allopyranosyl)-6-deoxy-beta-D-allopyranosyl)oxy)-5,11,14-trihydroxy-19-oxocard-20(22)-enolide
(3S,5S,8R,9S,10S,11R,13R,14S,17R)-3-((2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-5,11,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthrene-10-carbaldehyde
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Elaeodendroside W

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7963 79.63%
Caco-2 - 0.8893 88.93%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.8579 85.79%
OATP2B1 inhibitior - 0.8732 87.32%
OATP1B1 inhibitior + 0.9141 91.41%
OATP1B3 inhibitior + 0.9593 95.93%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.4548 45.48%
P-glycoprotein inhibitior + 0.6734 67.34%
P-glycoprotein substrate + 0.5420 54.20%
CYP3A4 substrate + 0.7219 72.19%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8962 89.62%
CYP3A4 inhibition - 0.8731 87.31%
CYP2C9 inhibition - 0.9132 91.32%
CYP2C19 inhibition - 0.9341 93.41%
CYP2D6 inhibition - 0.9343 93.43%
CYP1A2 inhibition - 0.9128 91.28%
CYP2C8 inhibition + 0.5823 58.23%
CYP inhibitory promiscuity - 0.9382 93.82%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5864 58.64%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9233 92.33%
Skin irritation - 0.5515 55.15%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.5870 58.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7908 79.08%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.7427 74.27%
skin sensitisation - 0.9252 92.52%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.8204 82.04%
Acute Oral Toxicity (c) I 0.8538 85.38%
Estrogen receptor binding + 0.8277 82.77%
Androgen receptor binding + 0.8095 80.95%
Thyroid receptor binding - 0.6369 63.69%
Glucocorticoid receptor binding + 0.6214 62.14%
Aromatase binding + 0.6807 68.07%
PPAR gamma + 0.6969 69.69%
Honey bee toxicity - 0.6811 68.11%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9644 96.44%

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 99.11% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.71% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.57% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 96.76% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.31% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 95.01% 95.93%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.94% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.70% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.48% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.33% 95.56%
CHEMBL2581 P07339 Cathepsin D 92.26% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.93% 97.36%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.79% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.31% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.99% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.74% 96.00%
CHEMBL4208 P20618 Proteasome component C5 84.44% 90.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.64% 96.21%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 81.51% 83.57%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.43% 92.94%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.23% 91.24%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.08% 86.92%

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 42636955
NPASS NPC59288
ChEMBL CHEMBL509894
LOTUS LTS0050224
wikiData Q27134324