PlantaeDB Logo
Login Sign-up

Gynosaponin I

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 08b1d3f4-36a8-4a63-9a3d-c634f7797a0f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-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]-6-methylhept-5-en-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H72O12/c1-21(2)11-10-15-42(9,54-37-35(33(49)31(47)25(20-43)52-37)53-36-34(50)32(48)30(46)22(3)51-36)23-12-17-41(8)29(23)24(44)19-27-39(6)16-14-28(45)38(4,5)26(39)13-18-40(27,41)7/h11,22-37,43-50H,10,12-20H2,1-9H3/t22-,23-,24+,25+,26-,27+,28-,29-,30-,31+,32+,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1
InChI Key KRPNOGQPDNCBAB-LJLLDEJFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C42H72O12
Molecular Weight 769.00 g/mol
Exact Mass 768.50237773 g/mol
Topological Polar Surface Area (TPSA) 199.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 3.18
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 9

Synonyms

Top
1207861-69-5
(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-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]-6-methylhept-5-en-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SCHEMBL29934511
HY-N3983
AKOS040761810
FS-8735

2D Structure

Top
2D Structure of Gynosaponin I

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7734 77.34%
Caco-2 - 0.8794 87.94%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7358 73.58%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8239 82.39%
OATP1B3 inhibitior + 0.8280 82.80%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.5745 57.45%
P-glycoprotein inhibitior + 0.7845 78.45%
P-glycoprotein substrate - 0.7195 71.95%
CYP3A4 substrate + 0.7177 71.77%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9174 91.74%
CYP2C9 inhibition - 0.8394 83.94%
CYP2C19 inhibition - 0.9148 91.48%
CYP2D6 inhibition - 0.9377 93.77%
CYP1A2 inhibition - 0.8896 88.96%
CYP2C8 inhibition + 0.6108 61.08%
CYP inhibitory promiscuity - 0.9159 91.59%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6603 66.03%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9118 91.18%
Skin irritation - 0.5364 53.64%
Skin corrosion - 0.9481 94.81%
Ames mutagenesis - 0.7624 76.24%
Human Ether-a-go-go-Related Gene inhibition + 0.8328 83.28%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.5367 53.67%
skin sensitisation - 0.9023 90.23%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.8380 83.80%
Acute Oral Toxicity (c) I 0.5477 54.77%
Estrogen receptor binding + 0.6872 68.72%
Androgen receptor binding + 0.7249 72.49%
Thyroid receptor binding - 0.5885 58.85%
Glucocorticoid receptor binding + 0.6293 62.93%
Aromatase binding + 0.6937 69.37%
PPAR gamma + 0.7170 71.70%
Honey bee toxicity - 0.5523 55.23%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9339 93.39%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.31% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.78% 97.25%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.69% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.93% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.49% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 92.09% 95.93%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.99% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.90% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.53% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.66% 95.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.34% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.99% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 86.32% 94.75%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 85.95% 95.58%
CHEMBL1951 P21397 Monoamine oxidase A 85.84% 91.49%
CHEMBL2581 P07339 Cathepsin D 85.26% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.08% 89.00%
CHEMBL1977 P11473 Vitamin D receptor 83.12% 99.43%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.71% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.58% 96.90%
CHEMBL5028 O14672 ADAM10 81.47% 97.50%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.04% 95.83%
CHEMBL237 P41145 Kappa opioid receptor 80.52% 98.10%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.06% 95.89%

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.
Coleostephus myconis
Dahlia pinnata
Gynostemma pentaphyllum
Synotis alata

Cross-Links

Top
PubChem 102165747
NPASS NPC196286
LOTUS LTS0082789
wikiData Q105145154