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Ginsenoside Rh2

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 c536010f-e94a-47c2-90f5-45a95bad77f2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)O)C
SMILES (Isomeric) CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O)C
InChI InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36-/m0/s1
InChI Key CKUVNOCSBYYHIS-IRFFNABBSA-N
Popularity 307 references in papers

Physical and Chemical Properties

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Molecular Formula C36H62O8
Molecular Weight 622.90 g/mol
Exact Mass 622.44446893 g/mol
Topological Polar Surface Area (TPSA) 140.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 4.32
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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78214-33-2
(20S)-ginsenoside Rh2
20(S)-Ginsenoside Rh2
20(S)-Ginsenoside
Ginsenoside-Rh2
CHEBI:77147
20S-Ginsenoside Rh2
0JU44A5KWG
(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
(20R)-Ginsenoside Rh2
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Ginsenoside Rh2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8156 81.56%
Caco-2 - 0.8402 84.02%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7286 72.86%
OATP2B1 inhibitior - 0.5801 58.01%
OATP1B1 inhibitior + 0.7902 79.02%
OATP1B3 inhibitior + 0.8549 85.49%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6542 65.42%
BSEP inhibitior - 0.5441 54.41%
P-glycoprotein inhibitior + 0.9382 93.82%
P-glycoprotein substrate - 0.9362 93.62%
CYP3A4 substrate + 0.7121 71.21%
CYP2C9 substrate - 0.7890 78.90%
CYP2D6 substrate - 0.8406 84.06%
CYP3A4 inhibition - 0.8866 88.66%
CYP2C9 inhibition - 0.7986 79.86%
CYP2C19 inhibition - 0.8784 87.84%
CYP2D6 inhibition - 0.9331 93.31%
CYP1A2 inhibition - 0.8288 82.88%
CYP2C8 inhibition + 0.5952 59.52%
CYP inhibitory promiscuity - 0.8889 88.89%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7170 71.70%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9187 91.87%
Skin irritation - 0.5508 55.08%
Skin corrosion - 0.9488 94.88%
Ames mutagenesis - 0.6970 69.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7851 78.51%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.5528 55.28%
skin sensitisation - 0.8969 89.69%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.6697 66.97%
Acute Oral Toxicity (c) I 0.4826 48.26%
Estrogen receptor binding + 0.6505 65.05%
Androgen receptor binding + 0.7288 72.88%
Thyroid receptor binding - 0.5443 54.43%
Glucocorticoid receptor binding + 0.6157 61.57%
Aromatase binding + 0.6864 68.64%
PPAR gamma + 0.6415 64.15%
Honey bee toxicity - 0.5597 55.97%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9437 94.37%

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 97.21% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.72% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.97% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 91.64% 97.79%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.58% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.31% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.15% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.52% 86.33%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 88.22% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.16% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 87.10% 95.93%
CHEMBL1977 P11473 Vitamin D receptor 83.96% 99.43%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.58% 97.14%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 83.23% 95.58%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.55% 95.50%
CHEMBL2581 P07339 Cathepsin D 82.54% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.50% 94.45%
CHEMBL237 P41145 Kappa opioid receptor 82.30% 98.10%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.06% 97.36%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.71% 92.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.49% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 80.11% 94.75%
CHEMBL5028 O14672 ADAM10 80.03% 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.
Panax ginseng
Panax notoginseng
Panax quinquefolius

Cross-Links

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PubChem 119307
NPASS NPC88000
ChEMBL CHEMBL1783834
LOTUS LTS0187875
wikiData Q27146703