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Ginsenoside III

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 91722662-43e9-448e-913f-a8cfb0d9e969
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 6-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-1-en-3-one
SMILES (Canonical) CC(=C)C(=O)CCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)CO)O)O)O
SMILES (Isomeric) CC(=C)C(=O)CCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)CO)O)O)O
InChI InChI=1S/C48H80O19/c1-21(2)23(52)10-16-48(8,67-42-39(61)36(58)33(55)26(19-50)63-42)22-9-14-47(7)31(22)24(53)17-29-45(5)13-12-30(44(3,4)28(45)11-15-46(29,47)6)65-43-40(37(59)34(56)27(20-51)64-43)66-41-38(60)35(57)32(54)25(18-49)62-41/h22,24-43,49-51,53-61H,1,9-20H2,2-8H3
InChI Key UWGVFBVJCVDUPT-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C48H80O19
Molecular Weight 961.10 g/mol
Exact Mass 960.52938032 g/mol
Topological Polar Surface Area (TPSA) 315.00 Ų
XlogP 1.10
Atomic LogP (AlogP) -0.85
H-Bond Acceptor 19
H-Bond Donor 12
Rotatable Bonds 14

Synonyms

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Vinaginsenoside R20
CHEBI:191618
6-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-1-en-3-one

2D Structure

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2D Structure of Ginsenoside III

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7532 75.32%
Caco-2 - 0.8914 89.14%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7797 77.97%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7920 79.20%
OATP1B3 inhibitior - 0.2425 24.25%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.7276 72.76%
BSEP inhibitior + 0.8798 87.98%
P-glycoprotein inhibitior + 0.7533 75.33%
P-glycoprotein substrate - 0.7137 71.37%
CYP3A4 substrate + 0.7322 73.22%
CYP2C9 substrate - 0.8008 80.08%
CYP2D6 substrate - 0.8723 87.23%
CYP3A4 inhibition - 0.9192 91.92%
CYP2C9 inhibition - 0.8356 83.56%
CYP2C19 inhibition - 0.8825 88.25%
CYP2D6 inhibition - 0.9389 93.89%
CYP1A2 inhibition - 0.8922 89.22%
CYP2C8 inhibition + 0.6490 64.90%
CYP inhibitory promiscuity - 0.9530 95.30%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6708 67.08%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9035 90.35%
Skin irritation - 0.5254 52.54%
Skin corrosion - 0.9419 94.19%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7924 79.24%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.5531 55.31%
skin sensitisation - 0.8880 88.80%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.6912 69.12%
Acute Oral Toxicity (c) III 0.4753 47.53%
Estrogen receptor binding + 0.7586 75.86%
Androgen receptor binding + 0.7602 76.02%
Thyroid receptor binding - 0.5679 56.79%
Glucocorticoid receptor binding + 0.7165 71.65%
Aromatase binding + 0.6677 66.77%
PPAR gamma + 0.7658 76.58%
Honey bee toxicity - 0.5536 55.36%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9698 96.98%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.06% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.05% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.64% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.40% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.99% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.71% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.58% 97.36%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.93% 92.94%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.18% 96.21%
CHEMBL2581 P07339 Cathepsin D 89.03% 98.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.94% 91.24%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.73% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.45% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.89% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 87.83% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.21% 89.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.49% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.72% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.71% 97.14%
CHEMBL220 P22303 Acetylcholinesterase 81.91% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.69% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.66% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.22% 95.89%
CHEMBL5028 O14672 ADAM10 81.15% 97.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.08% 99.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.67% 100.00%

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

Cross-Links

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PubChem 131751552
LOTUS LTS0004392
wikiData Q105280349