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Fistuloside C

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

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Internal ID 1f366576-3ded-43c5-bf7a-eaea398d532e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)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)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)O)C)C)C)OC1
InChI InChI=1S/C45H72O19/c1-18-7-10-45(57-17-18)19(2)30-26(64-45)12-23-21-6-5-20-11-25(24(49)13-44(20,4)22(21)8-9-43(23,30)3)58-40-36(55)34(53)38(29(16-48)61-40)62-42-37(56)39(32(51)28(15-47)60-42)63-41-35(54)33(52)31(50)27(14-46)59-41/h5,18-19,21-42,46-56H,6-17H2,1-4H3
InChI Key DNDKMGVAVSZIHV-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C45H72O19
Molecular Weight 917.00 g/mol
Exact Mass 916.46678006 g/mol
Topological Polar Surface Area (TPSA) 296.00 Ų
XlogP -0.60
Atomic LogP (AlogP) -1.84
H-Bond Acceptor 19
H-Bond Donor 11
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Fistuloside C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7571 75.71%
Caco-2 - 0.8857 88.57%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7376 73.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8807 88.07%
OATP1B3 inhibitior + 0.8994 89.94%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.8828 88.28%
P-glycoprotein inhibitior + 0.7240 72.40%
P-glycoprotein substrate + 0.5101 51.01%
CYP3A4 substrate + 0.7500 75.00%
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 + 0.7521 75.21%
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 - 0.9115 91.15%
Skin irritation + 0.4929 49.29%
Skin corrosion - 0.9426 94.26%
Ames mutagenesis - 0.9470 94.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8507 85.07%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.9214 92.14%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.7429 74.29%
Acute Oral Toxicity (c) I 0.5904 59.04%
Estrogen receptor binding + 0.8548 85.48%
Androgen receptor binding + 0.7327 73.27%
Thyroid receptor binding - 0.5513 55.13%
Glucocorticoid receptor binding + 0.6011 60.11%
Aromatase binding + 0.6624 66.24%
PPAR gamma + 0.7581 75.81%
Honey bee toxicity - 0.5361 53.61%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9176 91.76%

Targets

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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 98.74% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.16% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 95.79% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.31% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.74% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.92% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.82% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.26% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 89.16% 92.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.99% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.39% 86.33%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 87.89% 89.05%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.60% 95.89%
CHEMBL1914 P06276 Butyrylcholinesterase 87.49% 95.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.96% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.95% 89.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.55% 91.24%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.22% 93.56%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.98% 92.86%
CHEMBL221 P23219 Cyclooxygenase-1 84.79% 90.17%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.40% 94.08%
CHEMBL3401 O75469 Pregnane X receptor 83.36% 94.73%
CHEMBL237 P41145 Kappa opioid receptor 82.93% 98.10%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.85% 97.28%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.55% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.52% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.48% 97.33%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 80.09% 94.23%

Plants that contains it

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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

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PubChem 131752507
LOTUS LTS0007356
wikiData Q104985482