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Fischeroside 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 382cba71-a533-49c3-8943-8429bca9e693
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H40O12/c1-11-6-17-26(36,22(11)34)8-14(10-38-24-20(33)19(32)18(31)16(9-29)39-24)7-15-21-25(4,5)28(21,40-13(3)30)23(35)12(2)27(15,17)37/h6-7,12,15-21,23-24,29,31-33,35-37H,8-10H2,1-5H3/t12-,15+,16-,17-,18-,19+,20-,21-,23-,24-,26-,27-,28-/m1/s1
InChI Key BOMSGJZXLXXNID-AAONQXFQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H40O12
Molecular Weight 568.60 g/mol
Exact Mass 568.25197671 g/mol
Topological Polar Surface Area (TPSA) 203.00 Ų
XlogP -1.90
Atomic LogP (AlogP) -1.67
H-Bond Acceptor 12
H-Bond Donor 7
Rotatable Bonds 5

Synonyms

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RefChem:921621
((1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)-13-tetracyclo(8.5.0.02,6.011,13)pentadeca-3,8-dienyl) acetate
CHEBI:69817
Fischerosides C
CHEMBL1813583
Q27138159
(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-3-[(beta-D-Glucopyranosyloxy)methyl]-4a,7b,9-trihydroxy-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate
[trihydroxy-tetramethyl-oxo-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl][?]yl] acetate

2D Structure

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2D Structure of Fischeroside C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6635 66.35%
Caco-2 - 0.8636 86.36%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6593 65.93%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8208 82.08%
OATP1B3 inhibitior + 0.9411 94.11%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.6316 63.16%
P-glycoprotein inhibitior - 0.4697 46.97%
P-glycoprotein substrate - 0.5916 59.16%
CYP3A4 substrate + 0.6840 68.40%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.9014 90.14%
CYP3A4 inhibition - 0.8830 88.30%
CYP2C9 inhibition - 0.7588 75.88%
CYP2C19 inhibition - 0.8289 82.89%
CYP2D6 inhibition - 0.9146 91.46%
CYP1A2 inhibition - 0.8327 83.27%
CYP2C8 inhibition + 0.5169 51.69%
CYP inhibitory promiscuity - 0.8368 83.68%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6690 66.90%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9245 92.45%
Skin irritation - 0.7235 72.35%
Skin corrosion - 0.9357 93.57%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3957 39.57%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.7040 70.40%
skin sensitisation - 0.8060 80.60%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.5409 54.09%
Acute Oral Toxicity (c) III 0.5175 51.75%
Estrogen receptor binding + 0.7122 71.22%
Androgen receptor binding + 0.7271 72.71%
Thyroid receptor binding - 0.5331 53.31%
Glucocorticoid receptor binding + 0.6535 65.35%
Aromatase binding + 0.7174 71.74%
PPAR gamma + 0.6318 63.18%
Honey bee toxicity - 0.7653 76.53%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.7581 75.81%

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 98.00% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.13% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.19% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.19% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.82% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.39% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.23% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.00% 86.33%
CHEMBL4794 Q8NER1 Vanilloid receptor 87.24% 98.97%
CHEMBL4208 P20618 Proteasome component C5 86.82% 90.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.63% 97.25%
CHEMBL2996 Q05655 Protein kinase C delta 86.35% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.02% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.45% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 85.29% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.37% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 83.80% 94.73%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.31% 90.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.52% 99.23%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.26% 91.24%

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.
Euphorbia fischeriana

Cross-Links

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PubChem 53360349
NPASS NPC270109
ChEMBL CHEMBL1813583
LOTUS LTS0082056
wikiData Q27138159