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Fruticoside F

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 2a8d227d-9049-43e1-beb7-a65d7da3efdc
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name (2R)-2-[(2R,3R,4S,5S,9R,10S,13R,14R,17R)-2-acetyloxy-4,10,13-trimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanethioic S-acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H58O8S/c1-18(2)19(3)9-10-24(34(42)46)27-14-13-26-23-11-12-25-20(4)33(45-35-32(41)31(40)30(39)21(5)43-35)29(44-22(6)38)17-37(25,8)28(23)15-16-36(26,27)7/h11,18,20-21,24-33,35,39-41H,3,9-10,12-17H2,1-2,4-8H3,(H,42,46)/t20-,21-,24+,25-,26-,27+,28-,29+,30-,31+,32-,33+,35-,36-,37-/m0/s1
InChI Key ULGWPYHCJGMHRG-HAXSJUCQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H58O8S
Molecular Weight 662.90 g/mol
Exact Mass 662.38523998 g/mol
Topological Polar Surface Area (TPSA) 124.00 Ų
XlogP 6.40
Atomic LogP (AlogP) 5.63
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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CHEBI:67589
CHEMBL1782595
DTXSID201106900
1289417-69-1
Q27136058
(2alpha,3beta,4alpha,5alpha)-2-(acetyloxy)-3-[(6-deoxy-alpha-L-glucopyranosyl)oxy]-4-methylergosta-7,24(28)-diene-21-thioic S-acid
4alpha-methyl-2alpha-acetoxy-5alpha-ergost-7,24(28)-diene-21-carbothioic acid-3beta-O-alpha-L-quinovopyranoside
Ergosta-7,24(28)-diene-21-thioic acid, 2-(acetyloxy)-3-[(6-deoxy-I+/--L-glucopyranosyl)oxy]-4-methyl-, (2I+/-,3I(2),4I+/-,5I+/-)-

2D Structure

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2D Structure of Fruticoside F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8775 87.75%
Caco-2 - 0.8380 83.80%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7459 74.59%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8524 85.24%
OATP1B3 inhibitior - 0.3220 32.20%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5032 50.32%
BSEP inhibitior + 0.7953 79.53%
P-glycoprotein inhibitior + 0.7320 73.20%
P-glycoprotein substrate + 0.5712 57.12%
CYP3A4 substrate + 0.7228 72.28%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8795 87.95%
CYP3A4 inhibition - 0.6868 68.68%
CYP2C9 inhibition - 0.7738 77.38%
CYP2C19 inhibition - 0.7223 72.23%
CYP2D6 inhibition - 0.9257 92.57%
CYP1A2 inhibition - 0.7736 77.36%
CYP2C8 inhibition + 0.5541 55.41%
CYP inhibitory promiscuity - 0.8784 87.84%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7014 70.14%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9227 92.27%
Skin irritation - 0.5339 53.39%
Skin corrosion - 0.9226 92.26%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4753 47.53%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.5601 56.01%
skin sensitisation - 0.8375 83.75%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.6765 67.65%
Acute Oral Toxicity (c) III 0.4394 43.94%
Estrogen receptor binding + 0.7692 76.92%
Androgen receptor binding + 0.5856 58.56%
Thyroid receptor binding - 0.5888 58.88%
Glucocorticoid receptor binding + 0.6895 68.95%
Aromatase binding + 0.6482 64.82%
PPAR gamma + 0.6625 66.25%
Honey bee toxicity - 0.6619 66.19%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5545 55.45%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.12% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.13% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.94% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.39% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 93.24% 90.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.54% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.33% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.42% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.13% 89.00%
CHEMBL2581 P07339 Cathepsin D 89.78% 98.95%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 89.57% 95.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.13% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.96% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 86.78% 94.73%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.12% 91.24%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.76% 95.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.30% 92.62%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.52% 90.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.21% 94.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.74% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.36% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 81.25% 92.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.97% 96.77%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.88% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 80.48% 91.19%

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.
Breynia fruticosa

Cross-Links

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PubChem 53355795
NPASS NPC244127
LOTUS LTS0061389
wikiData Q27136058