PlantaeDB Logo
Login Sign-up

Saponin G

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

Top
Internal ID 2353c0d5-ce98-4b21-9b99-5bf02f4d610c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-methyl-6-[[2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]oxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2(CC(OC34C2C5CCC6C7(CCC(C(C7CCC6(C5(C3)CO4)C)(C)C)OC8C(C(C(C(O8)CO)O)O)O)C)C=C(C)C)C)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2(CC(OC34C2C5CCC6C7(CCC(C(C7CCC6(C5(C3)CO4)C)(C)C)OC8C(C(C(C(O8)CO)O)O)O)C)C=C(C)C)C)O)O)O
InChI InChI=1S/C42H68O13/c1-20(2)15-22-16-40(8,55-36-33(49)30(46)28(44)21(3)51-36)34-23-9-10-26-38(6)13-12-27(53-35-32(48)31(47)29(45)24(17-43)52-35)37(4,5)25(38)11-14-39(26,7)41(23)18-42(34,54-22)50-19-41/h15,21-36,43-49H,9-14,16-19H2,1-8H3
InChI Key AIQVSZGMSMEENK-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

Top
Molecular Formula C42H68O13
Molecular Weight 781.00 g/mol
Exact Mass 780.46599222 g/mol
Topological Polar Surface Area (TPSA) 197.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 2.53
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 6

Synonyms

Top
RefChem:1098346
CHEBI:189971
DTXSID601109487
2-methyl-6-[[2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]oxane-3,4,5-triol
79190-13-9
I(2)-D-Glucopyranoside, (3I(2),16I(2),23R)-20-[(6-deoxy-I+/--L-mannopyranosyl)oxy]-16,23:16,30-diepoxydammar-24-en-3-yl

2D Structure

Top
2D Structure of Saponin G

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6915 69.15%
Caco-2 - 0.8754 87.54%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7917 79.17%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8390 83.90%
OATP1B3 inhibitior + 0.8498 84.98%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior - 0.7105 71.05%
P-glycoprotein inhibitior + 0.7778 77.78%
P-glycoprotein substrate - 0.5632 56.32%
CYP3A4 substrate + 0.7387 73.87%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8216 82.16%
CYP3A4 inhibition - 0.9458 94.58%
CYP2C9 inhibition - 0.8562 85.62%
CYP2C19 inhibition - 0.8858 88.58%
CYP2D6 inhibition - 0.9272 92.72%
CYP1A2 inhibition - 0.8798 87.98%
CYP2C8 inhibition + 0.7192 71.92%
CYP inhibitory promiscuity - 0.8626 86.26%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5851 58.51%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9098 90.98%
Skin irritation - 0.6285 62.85%
Skin corrosion - 0.9460 94.60%
Ames mutagenesis - 0.6270 62.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7847 78.47%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.8074 80.74%
skin sensitisation - 0.9034 90.34%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.8941 89.41%
Acute Oral Toxicity (c) I 0.4680 46.80%
Estrogen receptor binding + 0.6518 65.18%
Androgen receptor binding + 0.7598 75.98%
Thyroid receptor binding - 0.5710 57.10%
Glucocorticoid receptor binding + 0.6498 64.98%
Aromatase binding + 0.6775 67.75%
PPAR gamma + 0.7177 71.77%
Honey bee toxicity - 0.5695 56.95%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9531 95.31%

Targets

Top

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 97.12% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.62% 91.11%
CHEMBL203 P00533 Epidermal growth factor receptor erbB1 93.52% 97.34%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.00% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.65% 97.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 91.15% 89.05%
CHEMBL2243 O00519 Anandamide amidohydrolase 90.68% 97.53%
CHEMBL237 P41145 Kappa opioid receptor 88.39% 98.10%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.22% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.14% 92.94%
CHEMBL221 P23219 Cyclooxygenase-1 88.03% 90.17%
CHEMBL325 Q13547 Histone deacetylase 1 87.79% 95.92%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.74% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.35% 95.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.32% 97.36%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.19% 91.24%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.73% 98.75%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 84.44% 95.36%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.26% 95.89%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 84.20% 97.47%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.69% 95.89%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 83.59% 97.86%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.43% 86.33%
CHEMBL3589 P55263 Adenosine kinase 83.40% 98.05%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.32% 99.17%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 83.06% 98.99%
CHEMBL1937 Q92769 Histone deacetylase 2 82.54% 94.75%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 81.62% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 80.86% 95.93%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 80.80% 99.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.23% 100.00%

Plants that contains it

Top
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.
Hovenia dulcis

Cross-Links

Top
PubChem 131752826
LOTUS LTS0138319
wikiData Q104912930