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Ferruginoside 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 915e3621-48e0-4a02-8f1f-7d0c1a432b94
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)OC)O)O)OC4C(C(C(C(O4)C)O)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)OC)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)OC)O)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)O)O)O
InChI InChI=1S/C37H50O19/c1-16-26(41)28(43)30(45)35(52-16)51-15-24-33(55-25(40)10-7-18-5-8-20(38)23(14-18)49-4)34(56-37-31(46)29(44)27(42)17(2)53-37)32(47)36(54-24)50-12-11-19-6-9-22(48-3)21(39)13-19/h5-10,13-14,16-17,24,26-39,41-47H,11-12,15H2,1-4H3/b10-7+/t16-,17-,24+,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37-/m0/s1
InChI Key FAWZJJGBNPBDHC-YTODNAJMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C37H50O19
Molecular Weight 798.80 g/mol
Exact Mass 798.29462936 g/mol
Topological Polar Surface Area (TPSA) 282.00 Ų
XlogP -0.90
Atomic LogP (AlogP) -1.56
H-Bond Acceptor 19
H-Bond Donor 9
Rotatable Bonds 14

Synonyms

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Ferruginoside C
BDBM50269515
2-(3-hydroxy-4-methoxy-phenyl)-ethyl-O-(alpha-L-rhamnosyl)-(1->3)-O-(alpha-L-rhamnosyl)-(1->6)-4-O-E-feruloyl-beta-D-glucopyranoside

2D Structure

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2D Structure of Ferruginoside C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7696 76.96%
Caco-2 - 0.8945 89.45%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.7687 76.87%
OATP2B1 inhibitior - 0.8603 86.03%
OATP1B1 inhibitior + 0.8803 88.03%
OATP1B3 inhibitior + 0.9270 92.70%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8633 86.33%
P-glycoprotein inhibitior + 0.6228 62.28%
P-glycoprotein substrate + 0.5523 55.23%
CYP3A4 substrate + 0.6715 67.15%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8608 86.08%
CYP3A4 inhibition - 0.8868 88.68%
CYP2C9 inhibition - 0.7693 76.93%
CYP2C19 inhibition - 0.8170 81.70%
CYP2D6 inhibition - 0.8794 87.94%
CYP1A2 inhibition - 0.8770 87.70%
CYP2C8 inhibition + 0.8256 82.56%
CYP inhibitory promiscuity - 0.6350 63.50%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6449 64.49%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9174 91.74%
Skin irritation - 0.8564 85.64%
Skin corrosion - 0.9608 96.08%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6981 69.81%
Micronuclear - 0.6367 63.67%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.8577 85.77%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity + 0.6000 60.00%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.9627 96.27%
Acute Oral Toxicity (c) III 0.7846 78.46%
Estrogen receptor binding + 0.8083 80.83%
Androgen receptor binding - 0.6565 65.65%
Thyroid receptor binding + 0.5676 56.76%
Glucocorticoid receptor binding + 0.6952 69.52%
Aromatase binding + 0.5277 52.77%
PPAR gamma + 0.7191 71.91%
Honey bee toxicity - 0.6981 69.81%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.8065 80.65%

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 99.34% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.38% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.85% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.06% 96.00%
CHEMBL3194 P02766 Transthyretin 95.12% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.49% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.02% 99.17%
CHEMBL1951 P21397 Monoamine oxidase A 93.79% 91.49%
CHEMBL3401 O75469 Pregnane X receptor 89.53% 94.73%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.40% 86.92%
CHEMBL2581 P07339 Cathepsin D 86.15% 98.95%
CHEMBL4208 P20618 Proteasome component C5 85.65% 90.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.42% 96.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.99% 97.36%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.09% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.86% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.67% 95.56%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 81.03% 80.78%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.03% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.99% 92.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.80% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.04% 95.89%

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.
Digitalis purpurea
Penstemon linarioides

Cross-Links

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PubChem 10581173
NPASS NPC259347
LOTUS LTS0053553
wikiData Q104992472