PlantaeDB Logo
Login Sign-up

Primulasaponin 1

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 861bba1d-bba9-4406-8da8-34975d8685f5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-[(2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CCC89C7(CC(C1(C8CC(CC1)(C)C)CO9)O)C)C)C)C(=O)O)O)CO)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CCC89C7(CC(C1(C8CC(CC1)(C)C)CO9)O)C)C)C)C(=O)O)O)CO)O)O)O)O)O
InChI InChI=1S/C54H88O23/c1-22-30(58)33(61)36(64)44(70-22)76-41-35(63)32(60)24(20-56)72-46(41)74-39-38(66)40(43(67)68)75-47(42(39)77-45-37(65)34(62)31(59)23(19-55)71-45)73-29-11-12-50(6)25(49(29,4)5)9-13-51(7)26(50)10-14-54-27-17-48(2,3)15-16-53(27,21-69-54)28(57)18-52(51,54)8/h22-42,44-47,55-66H,9-21H2,1-8H3,(H,67,68)
InChI Key DQUUSJCGJNQFPG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C54H88O23
Molecular Weight 1105.30 g/mol
Exact Mass 1104.57163905 g/mol
Topological Polar Surface Area (TPSA) 363.00 Ų
XlogP 1.10
Atomic LogP (AlogP) -1.23
H-Bond Acceptor 22
H-Bond Donor 13
Rotatable Bonds 11

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Primulasaponin 1

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6397 63.97%
Caco-2 - 0.8880 88.80%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7227 72.27%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7879 78.79%
OATP1B3 inhibitior + 0.9276 92.76%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.8368 83.68%
P-glycoprotein inhibitior + 0.7486 74.86%
P-glycoprotein substrate - 0.5791 57.91%
CYP3A4 substrate + 0.7311 73.11%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8745 87.45%
CYP3A4 inhibition - 0.9228 92.28%
CYP2C9 inhibition - 0.8526 85.26%
CYP2C19 inhibition - 0.8627 86.27%
CYP2D6 inhibition - 0.9523 95.23%
CYP1A2 inhibition - 0.9157 91.57%
CYP2C8 inhibition + 0.6922 69.22%
CYP inhibitory promiscuity - 0.9693 96.93%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6545 65.45%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9023 90.23%
Skin irritation - 0.6766 67.66%
Skin corrosion - 0.9455 94.55%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7975 79.75%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.8295 82.95%
skin sensitisation - 0.9229 92.29%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.8779 87.79%
Acute Oral Toxicity (c) I 0.6300 63.00%
Estrogen receptor binding + 0.7989 79.89%
Androgen receptor binding + 0.7524 75.24%
Thyroid receptor binding - 0.5144 51.44%
Glucocorticoid receptor binding + 0.7222 72.22%
Aromatase binding + 0.6515 65.15%
PPAR gamma + 0.8040 80.40%
Honey bee toxicity - 0.6162 61.62%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5455 54.55%
Fish aquatic toxicity + 0.8764 87.64%

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 95.83% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.66% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.95% 97.36%
CHEMBL2581 P07339 Cathepsin D 88.44% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.21% 86.33%
CHEMBL233 P35372 Mu opioid receptor 88.06% 97.93%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.46% 96.38%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.32% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.21% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.07% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.47% 89.00%
CHEMBL203 P00533 Epidermal growth factor receptor erbB1 85.37% 97.34%
CHEMBL226 P30542 Adenosine A1 receptor 85.14% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.77% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 84.65% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.83% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.80% 99.17%
CHEMBL237 P41145 Kappa opioid receptor 83.56% 98.10%
CHEMBL2243 O00519 Anandamide amidohydrolase 83.24% 97.53%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.52% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.18% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.99% 94.33%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 80.72% 97.86%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.68% 91.24%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.32% 93.00%

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.
Primula veris

Cross-Links

Top
PubChem 74105533
LOTUS LTS0265989
wikiData Q104987167