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Esculentoside L1

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 26b9178a-86d7-4776-b977-7107d57e1ce7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2-O-methyl 4a-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C(=O)OC
SMILES (Isomeric) C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)[C@@H]2C1)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C(=O)OC
InChI InChI=1S/C48H76O20/c1-43(41(60)62-6)13-15-48(42(61)68-39-36(59)34(57)32(55)26(19-50)65-39)16-14-46(4)22(23(48)17-43)7-8-28-44(2)11-10-29(45(3,21-51)27(44)9-12-47(28,46)5)66-40-37(30(53)24(52)20-63-40)67-38-35(58)33(56)31(54)25(18-49)64-38/h7,23-40,49-59H,8-21H2,1-6H3/t23-,24+,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,43-,44-,45-,46+,47+,48-/m0/s1
InChI Key QCAMKDWGJBBTDK-TVBFJKSDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H76O20
Molecular Weight 973.10 g/mol
Exact Mass 972.49299481 g/mol
Topological Polar Surface Area (TPSA) 321.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -1.09
H-Bond Acceptor 20
H-Bond Donor 11
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Esculentoside L1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6877 68.77%
Caco-2 - 0.8847 88.47%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8112 81.12%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8495 84.95%
OATP1B3 inhibitior - 0.2293 22.93%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5771 57.71%
BSEP inhibitior + 0.7702 77.02%
P-glycoprotein inhibitior + 0.7493 74.93%
P-glycoprotein substrate - 0.5971 59.71%
CYP3A4 substrate + 0.7392 73.92%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.8833 88.33%
CYP2C9 inhibition - 0.9285 92.85%
CYP2C19 inhibition - 0.9205 92.05%
CYP2D6 inhibition - 0.9538 95.38%
CYP1A2 inhibition - 0.9078 90.78%
CYP2C8 inhibition + 0.7133 71.33%
CYP inhibitory promiscuity - 0.9806 98.06%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5987 59.87%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9043 90.43%
Skin irritation - 0.5824 58.24%
Skin corrosion - 0.9452 94.52%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7386 73.86%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation - 0.9182 91.82%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity + 0.5104 51.04%
Acute Oral Toxicity (c) III 0.6557 65.57%
Estrogen receptor binding + 0.7817 78.17%
Androgen receptor binding + 0.7448 74.48%
Thyroid receptor binding - 0.5632 56.32%
Glucocorticoid receptor binding + 0.7313 73.13%
Aromatase binding + 0.6241 62.41%
PPAR gamma + 0.7913 79.13%
Honey bee toxicity - 0.6884 68.84%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.8974 89.74%

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 98.93% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.93% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.36% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.36% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.13% 97.36%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.66% 94.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.47% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.19% 95.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.88% 91.07%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.13% 96.77%
CHEMBL5255 O00206 Toll-like receptor 4 82.83% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.80% 95.89%
CHEMBL5028 O14672 ADAM10 82.69% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.61% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.54% 99.17%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.25% 96.90%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.21% 96.21%
CHEMBL2581 P07339 Cathepsin D 81.11% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 81.08% 83.82%
CHEMBL340 P08684 Cytochrome P450 3A4 80.60% 91.19%

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.
Phytolacca acinosa

Cross-Links

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PubChem 101920261
LOTUS LTS0236837
wikiData Q105218118