Rehmaglutoside G

Details

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Internal ID 1f1d1ca8-6629-4c20-99b3-3b4df649491d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-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] (2E,4E)-3-methyl-5-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]penta-2,4-dienoate
SMILES (Canonical) CC(=CC(=O)OC1CC(C2C1C=COC2OC3C(C(C(C(O3)CO)O)O)O)(C)O)C=CC4(C(CC(CC4(C)O)O)(C)C)O
SMILES (Isomeric) C/C(=C\C(=O)O[C@@H]1C[C@]([C@@H]2[C@H]1C=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(C)O)/C=C/[C@@]4([C@](C[C@H](CC4(C)C)O)(C)O)O
InChI InChI=1S/C30H46O13/c1-15(6-8-30(39)27(2,3)11-16(32)12-29(30,5)38)10-20(33)41-18-13-28(4,37)21-17(18)7-9-40-25(21)43-26-24(36)23(35)22(34)19(14-31)42-26/h6-10,16-19,21-26,31-32,34-39H,11-14H2,1-5H3/b8-6+,15-10+/t16-,17-,18+,19+,21+,22+,23-,24+,25-,26-,28-,29+,30+/m0/s1
InChI Key HYKDYQAXQRENTI-NONXEZCCSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H46O13
Molecular Weight 614.70 g/mol
Exact Mass 614.29384152 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP -0.30
Atomic LogP (AlogP) -0.86
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Rehmaglutoside G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7756 77.56%
Caco-2 - 0.8723 87.23%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Mitochondria 0.7274 72.74%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8398 83.98%
OATP1B3 inhibitior + 0.8622 86.22%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8741 87.41%
P-glycoprotein inhibitior + 0.6216 62.16%
P-glycoprotein substrate - 0.5196 51.96%
CYP3A4 substrate + 0.7198 71.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8935 89.35%
CYP3A4 inhibition - 0.9143 91.43%
CYP2C9 inhibition - 0.8501 85.01%
CYP2C19 inhibition - 0.8974 89.74%
CYP2D6 inhibition - 0.9294 92.94%
CYP1A2 inhibition - 0.8849 88.49%
CYP2C8 inhibition + 0.5382 53.82%
CYP inhibitory promiscuity - 0.8803 88.03%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6372 63.72%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9269 92.69%
Skin irritation - 0.6599 65.99%
Skin corrosion - 0.9494 94.94%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6981 69.81%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.6949 69.49%
skin sensitisation - 0.8510 85.10%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.8102 81.02%
Acute Oral Toxicity (c) III 0.4319 43.19%
Estrogen receptor binding + 0.8218 82.18%
Androgen receptor binding + 0.6471 64.71%
Thyroid receptor binding + 0.5688 56.88%
Glucocorticoid receptor binding + 0.6592 65.92%
Aromatase binding + 0.6632 66.32%
PPAR gamma + 0.6506 65.06%
Honey bee toxicity - 0.5833 58.33%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5355 53.55%
Fish aquatic toxicity + 0.8689 86.89%

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 97.94% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.16% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 90.90% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.91% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.44% 96.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.84% 91.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.55% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 85.45% 92.50%
CHEMBL3401 O75469 Pregnane X receptor 84.60% 94.73%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.90% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 82.89% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.85% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.77% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.02% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.93% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.94% 91.07%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.51% 94.45%

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.
Rehmannia glutinosa

Cross-Links

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PubChem 71455338
NPASS NPC196130
LOTUS LTS0000218
wikiData Q105035345