PlantaeDB Logo
Login Sign-up

Formipinioside

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 dd211fc7-86c5-4425-89ec-d157a93048e2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H58O9/c1-21(2)10-9-11-23(33(43)46-34-32(42)31(41)30(40)28(20-38)45-34)25-14-18-37(7)27-13-12-24(22(3)4)35(5,17-16-29(39)44-8)26(27)15-19-36(25,37)6/h10,23-25,28,30-32,34,38,40-42H,3,9,11-20H2,1-2,4-8H3/t23-,24+,25-,28-,30-,31+,32-,34+,35+,36-,37+/m1/s1
InChI Key SHELUKOQOGXTLD-ZDFZJNRPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C37H58O9
Molecular Weight 646.80 g/mol
Exact Mass 646.40808342 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 5.15
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 11

Synonyms

Top
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoate
((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (2R)-2-((3R,3aR,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta(a)naphthalen-3-yl)-6-methylhept-5-enoate
RefChem:141280
CHEBI:206948

2D Structure

Top
2D Structure of Formipinioside

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8384 83.84%
Caco-2 - 0.8232 82.32%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8523 85.23%
OATP2B1 inhibitior - 0.8591 85.91%
OATP1B1 inhibitior + 0.7725 77.25%
OATP1B3 inhibitior - 0.2178 21.78%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.5782 57.82%
BSEP inhibitior + 0.6434 64.34%
P-glycoprotein inhibitior + 0.7556 75.56%
P-glycoprotein substrate + 0.5329 53.29%
CYP3A4 substrate + 0.7216 72.16%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8657 86.57%
CYP3A4 inhibition - 0.7763 77.63%
CYP2C9 inhibition - 0.7618 76.18%
CYP2C19 inhibition - 0.8466 84.66%
CYP2D6 inhibition - 0.9417 94.17%
CYP1A2 inhibition - 0.7888 78.88%
CYP2C8 inhibition + 0.6615 66.15%
CYP inhibitory promiscuity - 0.9080 90.80%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7041 70.41%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9235 92.35%
Skin irritation - 0.5618 56.18%
Skin corrosion - 0.9399 93.99%
Ames mutagenesis - 0.7470 74.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4619 46.19%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.6238 62.38%
skin sensitisation - 0.9037 90.37%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity + 0.4824 48.24%
Acute Oral Toxicity (c) III 0.6353 63.53%
Estrogen receptor binding + 0.7210 72.10%
Androgen receptor binding + 0.7572 75.72%
Thyroid receptor binding - 0.5124 51.24%
Glucocorticoid receptor binding + 0.7081 70.81%
Aromatase binding + 0.6888 68.88%
PPAR gamma + 0.6250 62.50%
Honey bee toxicity - 0.6191 61.91%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9839 98.39%

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 99.38% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.50% 96.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 92.86% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 92.57% 91.19%
CHEMBL2581 P07339 Cathepsin D 91.54% 98.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.14% 91.24%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.56% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 88.63% 92.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.57% 99.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.29% 94.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.12% 96.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.83% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.59% 94.45%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.14% 96.90%
CHEMBL233 P35372 Mu opioid receptor 84.56% 97.93%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.85% 95.83%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.49% 82.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.62% 97.09%
CHEMBL5028 O14672 ADAM10 81.15% 97.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.61% 92.94%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.53% 92.62%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.46% 95.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.45% 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.
There are no matching plants.

Cross-Links

Top
PubChem 146682763
LOTUS LTS0005273
wikiData Q105252933