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Acanthosessilioside E

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 08670cd1-76ca-4136-8d3a-4512998c6aa8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name 2-[(1R,2R,5R,8R,9R,10S,13R,14R,15R,17S,18S)-17-hydroxy-1,2,6,6,9-pentamethyl-15-prop-1-en-2-yl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-7-oxapentacyclo[11.7.0.02,10.05,9.014,18]icosan-8-yl]acetic acid
SMILES (Canonical) CC(=C)C1CC(C2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C(OC5(C)C)CC(=O)O)C)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)O
SMILES (Isomeric) CC(=C)[C@@H]1C[C@@H]([C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@H](OC5(C)C)CC(=O)O)C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
InChI InChI=1S/C36H56O11/c1-17(2)18-14-23(38)36(31(44)46-30-29(43)28(42)27(41)20(16-37)45-30)13-12-33(5)19(26(18)36)8-9-22-34(33,6)11-10-21-32(3,4)47-24(15-25(39)40)35(21,22)7/h18-24,26-30,37-38,41-43H,1,8-16H2,2-7H3,(H,39,40)/t18-,19+,20+,21-,22-,23-,24+,26+,27+,28-,29+,30-,33+,34+,35-,36+/m0/s1
InChI Key XSHGWZNYZFCBPO-NLNWDERISA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H56O11
Molecular Weight 664.80 g/mol
Exact Mass 664.38226260 g/mol
Topological Polar Surface Area (TPSA) 183.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 2.79
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 6

Synonyms

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CHEMBL2063160

2D Structure

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2D Structure of Acanthosessilioside E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8394 83.94%
Caco-2 - 0.8687 86.87%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8294 82.94%
OATP2B1 inhibitior - 0.8627 86.27%
OATP1B1 inhibitior + 0.8303 83.03%
OATP1B3 inhibitior + 0.8708 87.08%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6032 60.32%
BSEP inhibitior - 0.8643 86.43%
P-glycoprotein inhibitior + 0.6865 68.65%
P-glycoprotein substrate + 0.5059 50.59%
CYP3A4 substrate + 0.7155 71.55%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8700 87.00%
CYP3A4 inhibition - 0.6547 65.47%
CYP2C9 inhibition - 0.7709 77.09%
CYP2C19 inhibition - 0.9042 90.42%
CYP2D6 inhibition - 0.9391 93.91%
CYP1A2 inhibition - 0.8938 89.38%
CYP2C8 inhibition + 0.7042 70.42%
CYP inhibitory promiscuity - 0.9304 93.04%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5763 57.63%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9140 91.40%
Skin irritation + 0.5727 57.27%
Skin corrosion - 0.9340 93.40%
Ames mutagenesis - 0.6078 60.78%
Human Ether-a-go-go-Related Gene inhibition + 0.6778 67.78%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.7926 79.26%
skin sensitisation - 0.8988 89.88%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.7879 78.79%
Acute Oral Toxicity (c) III 0.4825 48.25%
Estrogen receptor binding + 0.7058 70.58%
Androgen receptor binding + 0.7685 76.85%
Thyroid receptor binding - 0.6110 61.10%
Glucocorticoid receptor binding + 0.6590 65.90%
Aromatase binding + 0.6848 68.48%
PPAR gamma + 0.6938 69.38%
Honey bee toxicity - 0.6270 62.70%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6555 65.55%
Fish aquatic toxicity + 0.9859 98.59%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.58% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 98.45% 96.61%
CHEMBL233 P35372 Mu opioid receptor 96.16% 97.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.51% 91.11%
CHEMBL2581 P07339 Cathepsin D 91.23% 98.95%
CHEMBL237 P41145 Kappa opioid receptor 91.23% 98.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.11% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.80% 96.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.76% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.59% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 87.38% 95.93%
CHEMBL5255 O00206 Toll-like receptor 4 86.97% 92.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.95% 91.24%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.99% 82.50%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 85.86% 97.86%
CHEMBL340 P08684 Cytochrome P450 3A4 85.04% 91.19%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.94% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.82% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.40% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.05% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.87% 96.77%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.84% 93.04%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.52% 85.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.43% 96.38%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.17% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.16% 94.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.11% 93.00%

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.
Eleutherococcus sessiliflorus

Cross-Links

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PubChem 60155055
LOTUS LTS0225104
wikiData Q105341018