PlantaeDB Logo
Login Sign-up

Trigoneoside VI

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 27516b34-dfe5-4049-803f-f694236cdfe3
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C68H110O37/c1-23(20-91-59-49(84)45(80)41(76)33(16-69)96-59)8-13-68(90)24(2)38-32(105-68)15-30-28-7-6-26-14-27(9-11-66(26,4)29(28)10-12-67(30,38)5)95-65-58(104-62-51(86)44(79)39(74)25(3)94-62)53(88)55(36(19-72)99-65)102-64-54(89)57(43(78)35(18-71)98-64)103-63-52(87)47(82)56(101-61-48(83)40(75)31(73)21-92-61)37(100-63)22-93-60-50(85)46(81)42(77)34(17-70)97-60/h6,24-25,27-65,69-90H,1,7-22H2,2-5H3/t24-,25-,27-,28+,29-,30-,31+,32-,33+,34+,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46-,47+,48+,49+,50+,51+,52+,53-,54+,55+,56+,57-,58+,59+,60+,61-,62-,63-,64-,65+,66-,67-,68?/m0/s1
InChI Key UHWSVOMBTVDTPD-ZCLRCPLNSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C68H110O37
Molecular Weight 1519.60 g/mol
Exact Mass 1518.6725944 g/mol
Topological Polar Surface Area (TPSA) 584.00 Ų
XlogP -7.00
Atomic LogP (AlogP) -8.98
H-Bond Acceptor 37
H-Bond Donor 22
Rotatable Bonds 23

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Trigoneoside VI

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7345 73.45%
Caco-2 - 0.8688 86.88%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.6911 69.11%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8578 85.78%
OATP1B3 inhibitior + 0.8909 89.09%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9589 95.89%
P-glycoprotein inhibitior + 0.7429 74.29%
P-glycoprotein substrate + 0.7331 73.31%
CYP3A4 substrate + 0.7568 75.68%
CYP2C9 substrate - 0.8020 80.20%
CYP2D6 substrate - 0.8336 83.36%
CYP3A4 inhibition - 0.9006 90.06%
CYP2C9 inhibition - 0.9010 90.10%
CYP2C19 inhibition - 0.9027 90.27%
CYP2D6 inhibition - 0.9335 93.35%
CYP1A2 inhibition - 0.8983 89.83%
CYP2C8 inhibition + 0.8259 82.59%
CYP inhibitory promiscuity - 0.9325 93.25%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5433 54.33%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.8984 89.84%
Skin irritation + 0.5100 51.00%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis - 0.7470 74.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8030 80.30%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.9250 92.50%
skin sensitisation - 0.9094 90.94%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.9501 95.01%
Acute Oral Toxicity (c) I 0.5214 52.14%
Estrogen receptor binding + 0.8053 80.53%
Androgen receptor binding + 0.7209 72.09%
Thyroid receptor binding + 0.6408 64.08%
Glucocorticoid receptor binding + 0.7593 75.93%
Aromatase binding + 0.6976 69.76%
PPAR gamma + 0.8212 82.12%
Honey bee toxicity - 0.5986 59.86%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9570 95.70%

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 99.49% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.43% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 98.13% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.43% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.84% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.45% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.40% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.42% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.40% 94.45%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 91.13% 89.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.88% 89.00%
CHEMBL233 P35372 Mu opioid receptor 90.23% 97.93%
CHEMBL1937 Q92769 Histone deacetylase 2 89.23% 94.75%
CHEMBL1871 P10275 Androgen Receptor 88.19% 96.43%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.16% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.18% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.08% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.97% 95.89%
CHEMBL2581 P07339 Cathepsin D 85.81% 98.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.59% 91.24%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.28% 97.33%
CHEMBL5255 O00206 Toll-like receptor 4 84.12% 92.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.93% 96.90%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.09% 92.88%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.97% 92.32%
CHEMBL5028 O14672 ADAM10 81.03% 97.50%
CHEMBL4581 P52732 Kinesin-like protein 1 80.33% 93.18%

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.
Trigonella foenum-graecum

Cross-Links

Top
PubChem 102093312
LOTUS LTS0156384
wikiData Q105273139