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Rel-Camellioside 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 bd09b7ce-2360-4e69-8c3a-1d85005295d8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8,8a-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C53H86O24/c1-48(2)14-15-53(69)22(16-48)21-8-9-27-50(5)12-11-29(49(3,4)26(50)10-13-51(27,6)52(21,7)17-28(53)57)73-47-42(77-45-37(65)34(62)31(59)24(19-55)71-45)39(38(66)40(75-47)43(67)68)74-46-41(35(63)32(60)25(20-56)72-46)76-44-36(64)33(61)30(58)23(18-54)70-44/h8,22-42,44-47,54-66,69H,9-20H2,1-7H3,(H,67,68)/t22-,23+,24+,25+,26-,27+,28+,29-,30+,31-,32-,33-,34-,35-,36+,37+,38-,39-,40-,41+,42+,44-,45-,46-,47+,50-,51+,52+,53+/m0/s1
InChI Key HBDLKPJBPGZZHU-QRQUFXRISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C53H86O24
Molecular Weight 1107.20 g/mol
Exact Mass 1106.55090361 g/mol
Topological Polar Surface Area (TPSA) 394.00 Ų
XlogP -0.30
Atomic LogP (AlogP) -2.75
H-Bond Acceptor 23
H-Bond Donor 15
Rotatable Bonds 12

Synonyms

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RefChem:178801
(2S,3S,4S,5R,6R)-6-(((3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8,8a-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)-4-((2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-3-hydroxy-5-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxane-2-carboxylic acid
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8,8a-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CHEMBL2087223

2D Structure

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2D Structure of Rel-Camellioside E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7891 78.91%
Caco-2 - 0.8935 89.35%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7452 74.52%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.9110 91.10%
P-glycoprotein inhibitior + 0.7492 74.92%
P-glycoprotein substrate - 0.8273 82.73%
CYP3A4 substrate + 0.7197 71.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8856 88.56%
CYP3A4 inhibition - 0.9300 93.00%
CYP2C9 inhibition - 0.8838 88.38%
CYP2C19 inhibition - 0.9101 91.01%
CYP2D6 inhibition - 0.9422 94.22%
CYP1A2 inhibition - 0.8933 89.33%
CYP2C8 inhibition + 0.6826 68.26%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9027 90.27%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.8595 85.95%
Human Ether-a-go-go-Related Gene inhibition + 0.7362 73.62%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.9223 92.23%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.8701 87.01%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.8026 80.26%
Androgen receptor binding + 0.7396 73.96%
Thyroid receptor binding - 0.5277 52.77%
Glucocorticoid receptor binding + 0.7236 72.36%
Aromatase binding + 0.6451 64.51%
PPAR gamma + 0.8024 80.24%
Honey bee toxicity - 0.7097 70.97%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5355 53.55%
Fish aquatic toxicity + 0.9411 94.11%

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 95.25% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.43% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.54% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.92% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.19% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.80% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.73% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.09% 96.21%
CHEMBL221 P23219 Cyclooxygenase-1 83.99% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.20% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 83.02% 92.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.44% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.46% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.34% 89.00%
CHEMBL5028 O14672 ADAM10 80.80% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.76% 93.00%
CHEMBL2581 P07339 Cathepsin D 80.73% 98.95%

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.
Camellia japonica

Cross-Links

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PubChem 66553431
LOTUS LTS0210310
wikiData Q105025231