PlantaeDB Logo
Login Sign-up

Fistuloside A

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 9e473e96-cb95-4f78-9eda-cc2bc45ac6d3
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CC(C(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)O)C)C)C)OC1
SMILES (Isomeric) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CC(C(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)O)C)C)C)OC1
InChI InChI=1S/C39H62O13/c1-17-8-11-39(47-16-17)18(2)28-26(52-39)13-23-21-7-6-20-12-25(24(41)14-38(20,5)22(21)9-10-37(23,28)4)49-36-34(32(45)30(43)27(15-40)50-36)51-35-33(46)31(44)29(42)19(3)48-35/h6,17-19,21-36,40-46H,7-16H2,1-5H3
InChI Key JLHNRUIVXOGFRP-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

Top
Molecular Formula C39H62O13
Molecular Weight 738.90 g/mol
Exact Mass 738.41904203 g/mol
Topological Polar Surface Area (TPSA) 197.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 1.36
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Fistuloside A

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7571 75.71%
Caco-2 - 0.8836 88.36%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7376 73.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8776 87.76%
OATP1B3 inhibitior + 0.8994 89.94%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.6517 65.17%
P-glycoprotein inhibitior + 0.6974 69.74%
P-glycoprotein substrate - 0.5286 52.86%
CYP3A4 substrate + 0.7505 75.05%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8216 82.16%
CYP3A4 inhibition - 0.9268 92.68%
CYP2C9 inhibition - 0.9182 91.82%
CYP2C19 inhibition - 0.9234 92.34%
CYP2D6 inhibition - 0.9343 93.43%
CYP1A2 inhibition - 0.9102 91.02%
CYP2C8 inhibition + 0.7462 74.62%
CYP inhibitory promiscuity - 0.9302 93.02%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5116 51.16%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9203 92.03%
Skin irritation + 0.4929 49.29%
Skin corrosion - 0.9426 94.26%
Ames mutagenesis - 0.9500 95.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7844 78.44%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.9125 91.25%
skin sensitisation - 0.9214 92.14%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.7329 73.29%
Acute Oral Toxicity (c) I 0.5904 59.04%
Estrogen receptor binding + 0.8056 80.56%
Androgen receptor binding + 0.7181 71.81%
Thyroid receptor binding - 0.6025 60.25%
Glucocorticoid receptor binding - 0.5364 53.64%
Aromatase binding + 0.6637 66.37%
PPAR gamma + 0.6761 67.61%
Honey bee toxicity - 0.5325 53.25%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9176 91.76%

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 98.68% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.36% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.92% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.19% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.68% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.58% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.53% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.08% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.53% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.16% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.13% 95.50%
CHEMBL221 P23219 Cyclooxygenase-1 88.06% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.84% 94.45%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 87.81% 89.05%
CHEMBL5255 O00206 Toll-like receptor 4 87.37% 92.50%
CHEMBL1914 P06276 Butyrylcholinesterase 87.31% 95.00%
CHEMBL3401 O75469 Pregnane X receptor 84.68% 94.73%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.30% 92.86%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.20% 91.24%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.94% 93.56%
CHEMBL237 P41145 Kappa opioid receptor 82.87% 98.10%
CHEMBL332 P03956 Matrix metalloproteinase-1 81.89% 94.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.61% 94.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.14% 97.25%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.84% 95.83%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.55% 94.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.51% 97.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.07% 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.
Allium fistulosum

Cross-Links

Top
PubChem 131752505
LOTUS LTS0014917
wikiData Q105130714