Rehmannioside B

Details

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Internal ID 5192fb63-8a5e-40c5-bc17-b4e209a0dda8
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]oxane-3,4,5-triol
SMILES (Canonical) C1=COC(C2C1C(C3C2(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
SMILES (Isomeric) C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI InChI=1S/C21H32O15/c22-3-7-10(25)12(27)14(29)19(32-7)34-16-6-1-2-31-18(9(6)21(5-24)17(16)36-21)35-20-15(30)13(28)11(26)8(4-23)33-20/h1-2,6-20,22-30H,3-5H2/t6-,7-,8-,9-,10+,11-,12+,13+,14-,15-,16+,17+,18+,19-,20+,21-/m1/s1
InChI Key DLYKKFLQWHNOKY-GMEUNEFCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H32O15
Molecular Weight 524.50 g/mol
Exact Mass 524.17412031 g/mol
Topological Polar Surface Area (TPSA) 241.00 Ų
XlogP -4.80
Atomic LogP (AlogP) -5.77
H-Bond Acceptor 15
H-Bond Donor 9
Rotatable Bonds 7

Synonyms

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DTXSID401316850
HY-N10694
CS-0634301

2D Structure

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2D Structure of Rehmannioside B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7320 73.20%
Caco-2 - 0.8891 88.91%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.5544 55.44%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8687 86.87%
OATP1B3 inhibitior + 0.9582 95.82%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.9075 90.75%
P-glycoprotein inhibitior - 0.7007 70.07%
P-glycoprotein substrate - 0.8761 87.61%
CYP3A4 substrate + 0.5921 59.21%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8339 83.39%
CYP3A4 inhibition - 0.9510 95.10%
CYP2C9 inhibition - 0.9133 91.33%
CYP2C19 inhibition - 0.7795 77.95%
CYP2D6 inhibition - 0.9021 90.21%
CYP1A2 inhibition - 0.8936 89.36%
CYP2C8 inhibition - 0.7808 78.08%
CYP inhibitory promiscuity - 0.8277 82.77%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5906 59.06%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9339 93.39%
Skin irritation - 0.7993 79.93%
Skin corrosion - 0.9483 94.83%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6963 69.63%
Micronuclear - 0.7041 70.41%
Hepatotoxicity - 0.9157 91.57%
skin sensitisation - 0.8502 85.02%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.5444 54.44%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity + 0.5767 57.67%
Acute Oral Toxicity (c) III 0.3217 32.17%
Estrogen receptor binding - 0.4913 49.13%
Androgen receptor binding - 0.5104 51.04%
Thyroid receptor binding + 0.5529 55.29%
Glucocorticoid receptor binding - 0.6255 62.55%
Aromatase binding + 0.7440 74.40%
PPAR gamma + 0.6233 62.33%
Honey bee toxicity - 0.6808 68.08%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity - 0.6525 65.25%

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 97.14% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.42% 96.61%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 91.78% 83.57%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.97% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.06% 94.00%
CHEMBL226 P30542 Adenosine A1 receptor 85.17% 95.93%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.62% 86.92%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.53% 96.21%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 83.65% 94.23%
CHEMBL3572 P11597 Cholesteryl ester transfer protein 80.70% 92.67%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.19% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.09% 97.25%

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 101654196
NPASS NPC306610
LOTUS LTS0215757
wikiData Q104984866