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(-)-Symplocososide 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 f81b4d41-8a93-430f-9fd2-0d1abb0d3b57
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name butyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(2R)-2-methylbutanoyl]oxy-10-[(E)-3-phenylprop-2-enoyl]oxy-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-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C65H98O23/c1-11-13-27-80-56(79)50-48(85-57-45(73)43(71)37(30-67)82-57)47(75)49(86-58-46(74)44(72)42(70)36(29-66)81-58)59(87-50)83-40-24-25-62(8)38(61(40,6)7)23-26-63(9)39(62)21-20-34-35-28-60(4,5)53(84-41(69)22-19-33-17-15-14-16-18-33)54(88-55(78)32(3)12-2)65(35,31-68)52(77)51(76)64(34,63)10/h14-20,22,32,35-40,42-54,57-59,66-68,70-77H,11-13,21,23-31H2,1-10H3/b22-19+/t32-,35+,36-,37+,38+,39-,40+,42-,43+,44+,45-,46-,47+,48+,49-,50+,51+,52-,53+,54+,57+,58+,59-,62+,63-,64+,65+/m1/s1
InChI Key BHCRZMBVGQMTHN-VHNXQDKRSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C65H98O23
Molecular Weight 1247.50 g/mol
Exact Mass 1246.64988937 g/mol
Topological Polar Surface Area (TPSA) 357.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 2.35
H-Bond Acceptor 23
H-Bond Donor 11
Rotatable Bonds 19

Synonyms

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(-)-Symplocososide E

2D Structure

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2D Structure of (-)-Symplocososide E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9076 90.76%
Caco-2 - 0.8614 86.14%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.8622 86.22%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7787 77.87%
OATP1B3 inhibitior - 0.2204 22.04%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9752 97.52%
P-glycoprotein inhibitior + 0.7442 74.42%
P-glycoprotein substrate + 0.6960 69.60%
CYP3A4 substrate + 0.7510 75.10%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8853 88.53%
CYP3A4 inhibition - 0.5069 50.69%
CYP2C9 inhibition - 0.7678 76.78%
CYP2C19 inhibition - 0.8317 83.17%
CYP2D6 inhibition - 0.9153 91.53%
CYP1A2 inhibition - 0.8306 83.06%
CYP2C8 inhibition + 0.8505 85.05%
CYP inhibitory promiscuity - 0.7955 79.55%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4871 48.71%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.8972 89.72%
Skin irritation - 0.5810 58.10%
Skin corrosion - 0.9397 93.97%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7692 76.92%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.7657 76.57%
skin sensitisation - 0.9037 90.37%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.7320 73.20%
Acute Oral Toxicity (c) III 0.6591 65.91%
Estrogen receptor binding + 0.6649 66.49%
Androgen receptor binding + 0.7718 77.18%
Thyroid receptor binding + 0.6904 69.04%
Glucocorticoid receptor binding + 0.8180 81.80%
Aromatase binding + 0.6601 66.01%
PPAR gamma + 0.8024 80.24%
Honey bee toxicity - 0.6781 67.81%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5348 53.48%
Fish aquatic toxicity + 0.9941 99.41%

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 99.43% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 99.20% 90.17%
CHEMBL2581 P07339 Cathepsin D 98.45% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.17% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.58% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.15% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.04% 93.56%
CHEMBL4302 P08183 P-glycoprotein 1 95.01% 92.98%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.91% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.38% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.97% 96.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.85% 97.25%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.50% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.44% 95.89%
CHEMBL5028 O14672 ADAM10 88.40% 97.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 88.28% 94.08%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 87.41% 91.65%
CHEMBL268 P43235 Cathepsin K 86.26% 96.85%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.17% 92.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.06% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 84.27% 97.79%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.15% 96.21%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.11% 95.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.04% 96.61%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 83.64% 95.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.49% 97.29%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.14% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.51% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.31% 91.07%
CHEMBL226 P30542 Adenosine A1 receptor 80.30% 95.93%
CHEMBL3401 O75469 Pregnane X receptor 80.05% 94.73%

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.
Symplocos paniculata

Cross-Links

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PubChem 163080518
LOTUS LTS0037996
wikiData Q104935882