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Gordonoside 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 83c3cb3a-f043-450e-92f3-f977d422c466
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical) CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)CO)OC(=O)C(=CC)C
SMILES (Isomeric) C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)C)C)C)O)CO)(C)C)OC(=O)/C(=C\C)/C
InChI InChI=1S/C51H76O18/c1-11-24(3)42(62)68-39-40(69-43(63)25(4)12-2)51(23-53)27(19-46(39,5)6)26-13-14-30-47(7)17-16-32(48(8,22-52)29(47)15-18-49(30,9)50(26,10)20-31(51)55)65-45-36(59)37(35(58)38(67-45)41(60)61)66-44-34(57)33(56)28(54)21-64-44/h11-13,22,27-40,44-45,53-59H,14-21,23H2,1-10H3,(H,60,61)/b24-11-,25-12-/t27-,28-,29+,30+,31+,32-,33-,34+,35-,36+,37-,38-,39-,40-,44-,45+,47-,48-,49+,50+,51-/m0/s1
InChI Key AAUXQVKOIMPXKC-NFNBLRENSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C51H76O18
Molecular Weight 977.10 g/mol
Exact Mass 976.50316557 g/mol
Topological Polar Surface Area (TPSA) 286.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 2.65
H-Bond Acceptor 17
H-Bond Donor 8
Rotatable Bonds 11

Synonyms

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CHEMBL555841

2D Structure

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2D Structure of Gordonoside E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7601 76.01%
Caco-2 - 0.8656 86.56%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7994 79.94%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.9483 94.83%
P-glycoprotein inhibitior + 0.7530 75.30%
P-glycoprotein substrate + 0.5919 59.19%
CYP3A4 substrate + 0.7375 73.75%
CYP2C9 substrate - 0.6097 60.97%
CYP2D6 substrate - 0.8921 89.21%
CYP3A4 inhibition - 0.8310 83.10%
CYP2C9 inhibition - 0.8704 87.04%
CYP2C19 inhibition - 0.9216 92.16%
CYP2D6 inhibition - 0.9491 94.91%
CYP1A2 inhibition - 0.9009 90.09%
CYP2C8 inhibition + 0.7704 77.04%
CYP inhibitory promiscuity - 0.9733 97.33%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9012 90.12%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.5848 58.48%
Human Ether-a-go-go-Related Gene inhibition + 0.7059 70.59%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.7194 71.94%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity + 0.4495 44.95%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.7368 73.68%
Androgen receptor binding + 0.7550 75.50%
Thyroid receptor binding + 0.5912 59.12%
Glucocorticoid receptor binding + 0.7933 79.33%
Aromatase binding + 0.6114 61.14%
PPAR gamma + 0.8201 82.01%
Honey bee toxicity - 0.6825 68.25%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9585 95.85%

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 98.54% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.16% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.07% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 90.68% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.27% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.99% 86.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.81% 94.33%
CHEMBL4302 P08183 P-glycoprotein 1 87.87% 92.98%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.29% 91.07%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 87.02% 89.67%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.85% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.69% 95.89%
CHEMBL2581 P07339 Cathepsin D 85.38% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.06% 99.17%
CHEMBL5028 O14672 ADAM10 84.87% 97.50%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 84.30% 89.44%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.22% 95.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.26% 95.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.93% 96.90%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.60% 100.00%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 82.55% 91.65%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.51% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.44% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.35% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.54% 96.77%

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.
Polyspora chrysandra

Cross-Links

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PubChem 44140399
LOTUS LTS0269055
wikiData Q104908372