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Rehmaglutoside F

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 fde748a1-4fee-4d01-baca-73c41155d494
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)-5-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H46O12/c1-16(7-11-30(38)27(2,3)9-6-10-29(30,5)37)13-20(32)40-18-14-28(4,36)21-17(18)8-12-39-25(21)42-26-24(35)23(34)22(33)19(15-31)41-26/h7-8,11-13,17-19,21-26,31,33-38H,6,9-10,14-15H2,1-5H3/b11-7+,16-13+/t17-,18+,19+,21+,22+,23-,24+,25-,26-,28-,29+,30+/m0/s1
InChI Key CTOKILLOAVOZDX-OMBFFZQPSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C30H46O12
Molecular Weight 598.70 g/mol
Exact Mass 598.29892690 g/mol
Topological Polar Surface Area (TPSA) 196.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 0.17
H-Bond Acceptor 12
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

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((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)-5-((1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-3-methylpenta-2,4-dienoate
[(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)-5-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoate
RefChem:178754
CHEMBL2177290

2D Structure

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2D Structure of Rehmaglutoside F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8337 83.37%
Caco-2 - 0.8627 86.27%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.7864 78.64%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8364 83.64%
OATP1B3 inhibitior - 0.2299 22.99%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7276 72.76%
BSEP inhibitior + 0.8877 88.77%
P-glycoprotein inhibitior + 0.6265 62.65%
P-glycoprotein substrate - 0.5696 56.96%
CYP3A4 substrate + 0.7250 72.50%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8935 89.35%
CYP3A4 inhibition - 0.9185 91.85%
CYP2C9 inhibition - 0.8196 81.96%
CYP2C19 inhibition - 0.9224 92.24%
CYP2D6 inhibition - 0.9337 93.37%
CYP1A2 inhibition - 0.8835 88.35%
CYP2C8 inhibition + 0.5288 52.88%
CYP inhibitory promiscuity - 0.9195 91.95%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6688 66.88%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9296 92.96%
Skin irritation - 0.5194 51.94%
Skin corrosion - 0.9395 93.95%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3686 36.86%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6675 66.75%
skin sensitisation - 0.8885 88.85%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.8544 85.44%
Acute Oral Toxicity (c) III 0.4434 44.34%
Estrogen receptor binding + 0.8031 80.31%
Androgen receptor binding + 0.6586 65.86%
Thyroid receptor binding + 0.5605 56.05%
Glucocorticoid receptor binding + 0.6043 60.43%
Aromatase binding + 0.6427 64.27%
PPAR gamma + 0.6386 63.86%
Honey bee toxicity - 0.6301 63.01%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5555 55.55%
Fish aquatic toxicity + 0.8943 89.43%

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 98.03% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.02% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.50% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 88.64% 90.17%
CHEMBL1937 Q92769 Histone deacetylase 2 87.85% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.74% 89.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.70% 91.24%
CHEMBL5255 O00206 Toll-like receptor 4 86.33% 92.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.45% 95.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.25% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.70% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.70% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 82.84% 94.73%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.78% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.69% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 82.33% 95.93%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.23% 96.00%
CHEMBL2061 P19793 Retinoid X receptor alpha 81.78% 91.67%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.69% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.71% 95.56%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.70% 97.50%

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 71458987
NPASS NPC219656
LOTUS LTS0150911
wikiData Q104969955