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ginsenoside R10

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 0d081e24-7d69-4fbf-bd82-d04b769d6204
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S,5R)-5-hydroxy-2,6,6-trimethyloxan-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-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C5(CCC(C(O5)(C)C)O)C)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C)O)C
SMILES (Isomeric) C[C@]1(CC[C@H](C(O1)(C)C)O)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C
InChI InChI=1S/C36H62O10/c1-31(2)23(39)10-12-33(5)22-15-19(38)25-18(36(8)14-11-24(40)32(3,4)46-36)9-13-34(25,6)35(22,7)16-20(29(31)33)44-30-28(43)27(42)26(41)21(17-37)45-30/h18-30,37-43H,9-17H2,1-8H3/t18-,19+,20-,21+,22+,23-,24+,25-,26+,27-,28+,29-,30+,33+,34+,35+,36-/m0/s1
InChI Key CFOKFXFKMQABRM-JLXGCTMESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H62O10
Molecular Weight 654.90 g/mol
Exact Mass 654.43429817 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.51
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 4

Synonyms

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CHEMBL509099
DTXSID601135426
(3beta,6alpha,12beta,24R)-20,25-Epoxy-3,12,24-trihydroxydammaran-6-yl beta-D-glucopyranoside
156398-69-5

2D Structure

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2D Structure of ginsenoside R10

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6711 67.11%
Caco-2 - 0.8421 84.21%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7341 73.41%
OATP2B1 inhibitior - 0.8623 86.23%
OATP1B1 inhibitior + 0.8567 85.67%
OATP1B3 inhibitior + 0.8941 89.41%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.7397 73.97%
P-glycoprotein inhibitior + 0.6697 66.97%
P-glycoprotein substrate - 0.6780 67.80%
CYP3A4 substrate + 0.7321 73.21%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8278 82.78%
CYP3A4 inhibition - 0.9049 90.49%
CYP2C9 inhibition - 0.8814 88.14%
CYP2C19 inhibition - 0.9218 92.18%
CYP2D6 inhibition - 0.9581 95.81%
CYP1A2 inhibition - 0.9111 91.11%
CYP2C8 inhibition + 0.6024 60.24%
CYP inhibitory promiscuity - 0.9472 94.72%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6940 69.40%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9116 91.16%
Skin irritation - 0.6867 68.67%
Skin corrosion - 0.9523 95.23%
Ames mutagenesis - 0.7670 76.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7000 70.00%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.9343 93.43%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.7792 77.92%
Acute Oral Toxicity (c) I 0.6067 60.67%
Estrogen receptor binding - 0.4793 47.93%
Androgen receptor binding + 0.7173 71.73%
Thyroid receptor binding - 0.5209 52.09%
Glucocorticoid receptor binding + 0.6075 60.75%
Aromatase binding + 0.6944 69.44%
PPAR gamma + 0.6566 65.66%
Honey bee toxicity - 0.6247 62.47%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.8524 85.24%

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 96.72% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.53% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.49% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 93.59% 95.93%
CHEMBL220 P22303 Acetylcholinesterase 91.77% 94.45%
CHEMBL1914 P06276 Butyrylcholinesterase 91.36% 95.00%
CHEMBL2996 Q05655 Protein kinase C delta 90.63% 97.79%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.67% 96.61%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.57% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.75% 100.00%
CHEMBL4302 P08183 P-glycoprotein 1 88.01% 92.98%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 87.34% 89.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.75% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.64% 95.50%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 84.35% 100.00%
CHEMBL1871 P10275 Androgen Receptor 84.14% 96.43%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.61% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.56% 86.33%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 82.56% 96.03%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.33% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 82.01% 90.17%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.85% 92.94%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 81.37% 95.58%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.10% 100.00%
CHEMBL259 P32245 Melanocortin receptor 4 80.13% 95.38%
CHEMBL5255 O00206 Toll-like receptor 4 80.00% 92.50%

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 vietnamensis

Cross-Links

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PubChem 44584745
LOTUS LTS0259121
wikiData Q104956832