PlantaeDB Logo
Login Sign-up

Rehmaglutoside 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

Top
Internal ID 0ea695e9-0e45-4cd4-9f86-eed0c6fbf242
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name [(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] (E)-3-[(2R,3S)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate
SMILES (Canonical) CC1(CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C=CC4=CC5=C(C(=C4)O)OC(C5CO)C6=CC(=C(C=C6)O)OC)O
SMILES (Isomeric) C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)/C=C/C4=CC5=C(C(=C4)O)O[C@H]([C@@H]5CO)C6=CC(=C(C=C6)O)OC)O
InChI InChI=1S/C34H40O15/c1-34(43)12-23(17-7-8-45-32(26(17)34)49-33-29(42)28(41)27(40)24(14-36)47-33)46-25(39)6-3-15-9-18-19(13-35)30(48-31(18)21(38)10-15)16-4-5-20(37)22(11-16)44-2/h3-11,17,19,23-24,26-30,32-33,35-38,40-43H,12-14H2,1-2H3/b6-3+/t17-,19+,23+,24+,26+,27+,28-,29+,30-,32-,33-,34-/m0/s1
InChI Key VZIRSMOIFOCIRI-WIYDDCBPSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C34H40O15
Molecular Weight 688.70 g/mol
Exact Mass 688.23672056 g/mol
Topological Polar Surface Area (TPSA) 234.00 Ų
XlogP 0.40
Atomic LogP (AlogP) 0.31
H-Bond Acceptor 15
H-Bond Donor 8
Rotatable Bonds 9

Synonyms

Top
CHEMBL2177289

2D Structure

Top
2D Structure of Rehmaglutoside E

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7791 77.91%
Caco-2 - 0.8900 89.00%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.6131 61.31%
OATP2B1 inhibitior - 0.8592 85.92%
OATP1B1 inhibitior + 0.8172 81.72%
OATP1B3 inhibitior + 0.9583 95.83%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7211 72.11%
P-glycoprotein inhibitior + 0.6680 66.80%
P-glycoprotein substrate + 0.5771 57.71%
CYP3A4 substrate + 0.7211 72.11%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8689 86.89%
CYP3A4 inhibition - 0.7912 79.12%
CYP2C9 inhibition - 0.8780 87.80%
CYP2C19 inhibition - 0.8429 84.29%
CYP2D6 inhibition - 0.8902 89.02%
CYP1A2 inhibition - 0.8912 89.12%
CYP2C8 inhibition + 0.7863 78.63%
CYP inhibitory promiscuity - 0.7240 72.40%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5266 52.66%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9193 91.93%
Skin irritation - 0.8022 80.22%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7994 79.94%
Micronuclear + 0.6274 62.74%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.8432 84.32%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.8254 82.54%
Acute Oral Toxicity (c) III 0.5608 56.08%
Estrogen receptor binding + 0.8164 81.64%
Androgen receptor binding + 0.6508 65.08%
Thyroid receptor binding + 0.5475 54.75%
Glucocorticoid receptor binding + 0.6848 68.48%
Aromatase binding - 0.4860 48.60%
PPAR gamma + 0.7045 70.45%
Honey bee toxicity - 0.6787 67.87%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9195 91.95%

Targets

Top

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 99.86% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.14% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.45% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.00% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.59% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.81% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.13% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.74% 89.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.72% 86.92%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.35% 92.94%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.52% 96.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.58% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.70% 97.14%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.63% 95.83%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.59% 95.89%
CHEMBL4208 P20618 Proteasome component C5 84.85% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.75% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 82.92% 94.73%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.59% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.14% 96.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.44% 92.62%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.42% 97.33%

Plants that contains it

Top
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.
Rehmannia glutinosa

Cross-Links

Top
PubChem 71457115
NPASS NPC208818
LOTUS LTS0063518
wikiData Q105299785