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Elatoside L

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 afe356ac-3a3f-4404-8e35-8b9a3d472c19
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C2C1)C)C(=O)OC1C(C(C(C(O1)COC1C(C(C(C(O1)CO)O)O)O)O)O)O)C
SMILES (Isomeric) C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O[C@H]9[C@@H]([C@H]([C@@H](O9)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O
InChI InChI=1S/C65H104O33/c1-60(2)14-16-65(59(86)98-57-47(82)42(77)38(73)30(93-57)23-88-54-45(80)40(75)35(70)27(20-67)90-54)17-15-63(6)24(25(65)18-60)8-9-32-62(5)12-11-33(61(3,4)31(62)10-13-64(32,63)7)94-58-50(48(83)49(51(97-58)52(84)85)95-55-43(78)36(71)28(21-68)91-55)96-56-46(81)41(76)37(72)29(92-56)22-87-53-44(79)39(74)34(69)26(19-66)89-53/h8,25-51,53-58,66-83H,9-23H2,1-7H3,(H,84,85)/t25-,26+,27+,28-,29+,30+,31-,32+,33-,34+,35+,36-,37+,38+,39-,40-,41-,42-,43+,44+,45+,46+,47+,48-,49-,50+,51-,53+,54+,55-,56-,57-,58+,62-,63+,64+,65-/m0/s1
InChI Key HRATWECYMQTNMX-USHHFQQESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C65H104O33
Molecular Weight 1413.50 g/mol
Exact Mass 1412.6459858 g/mol
Topological Polar Surface Area (TPSA) 529.00 Ų
XlogP -3.10
Atomic LogP (AlogP) -5.66
H-Bond Acceptor 32
H-Bond Donor 19
Rotatable Bonds 18

Synonyms

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CHEMBL1834950

2D Structure

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2D Structure of Elatoside L

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8106 81.06%
Caco-2 - 0.8687 86.87%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8938 89.38%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7769 77.69%
OATP1B3 inhibitior - 0.2400 24.00%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.9515 95.15%
P-glycoprotein inhibitior + 0.7443 74.43%
P-glycoprotein substrate - 0.7694 76.94%
CYP3A4 substrate + 0.7245 72.45%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8776 87.76%
CYP3A4 inhibition - 0.8885 88.85%
CYP2C9 inhibition - 0.8346 83.46%
CYP2C19 inhibition - 0.9134 91.34%
CYP2D6 inhibition - 0.9416 94.16%
CYP1A2 inhibition - 0.8884 88.84%
CYP2C8 inhibition + 0.7415 74.15%
CYP inhibitory promiscuity - 0.9147 91.47%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4933 49.33%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.8975 89.75%
Skin irritation - 0.5513 55.13%
Skin corrosion - 0.9369 93.69%
Ames mutagenesis - 0.8900 89.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7566 75.66%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.9197 91.97%
skin sensitisation - 0.9110 91.10%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.8271 82.71%
Acute Oral Toxicity (c) III 0.7300 73.00%
Estrogen receptor binding + 0.7303 73.03%
Androgen receptor binding + 0.7511 75.11%
Thyroid receptor binding + 0.6465 64.65%
Glucocorticoid receptor binding + 0.7937 79.37%
Aromatase binding + 0.6463 64.63%
PPAR gamma + 0.8123 81.23%
Honey bee toxicity - 0.6804 68.04%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6255 62.55%
Fish aquatic toxicity + 0.9795 97.95%

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 98.21% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.26% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.25% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.41% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.65% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.83% 97.36%
CHEMBL2581 P07339 Cathepsin D 88.67% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 87.96% 92.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.53% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.98% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 83.76% 90.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.69% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.54% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.33% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.65% 96.77%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.67% 97.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.49% 95.89%
CHEMBL5028 O14672 ADAM10 80.50% 97.50%

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.
Aralia elata

Cross-Links

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PubChem 56662699
LOTUS LTS0185222
wikiData Q105032545