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[(1S,6S,7R)-6,7-bis(ethoxycarbonyloxy)-7-hydroxy-1-methyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate

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 b8f1b80d-2cb5-4022-aa33-61a51f226d65
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name [(1S,6S,7R)-6,7-bis(ethoxycarbonyloxy)-7-hydroxy-1-methyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H42O16/c1-6-36-24(33)41-17-9-15-14(11-38-23-21(32)20(31)19(30)16(10-28)40-23)12-39-26(5,42-18(29)8-13(3)4)22(15)27(17,35)43-25(34)37-7-2/h12-13,15-17,19-23,28,30-32,35H,6-11H2,1-5H3/t15?,16?,17-,19?,20?,21?,22?,23?,26-,27-/m0/s1
InChI Key FXXFDXIHVTUMKG-RWPFOECKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H42O16
Molecular Weight 622.60 g/mol
Exact Mass 622.24728525 g/mol
Topological Polar Surface Area (TPSA) 226.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 0.06
H-Bond Acceptor 16
H-Bond Donor 5
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,6S,7R)-6,7-bis(ethoxycarbonyloxy)-7-hydroxy-1-methyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6837 68.37%
Caco-2 - 0.8441 84.41%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7725 77.25%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8199 81.99%
OATP1B3 inhibitior + 0.9174 91.74%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.5365 53.65%
P-glycoprotein inhibitior + 0.6765 67.65%
P-glycoprotein substrate - 0.5501 55.01%
CYP3A4 substrate + 0.6920 69.20%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8675 86.75%
CYP3A4 inhibition - 0.6801 68.01%
CYP2C9 inhibition - 0.7916 79.16%
CYP2C19 inhibition - 0.7883 78.83%
CYP2D6 inhibition - 0.9204 92.04%
CYP1A2 inhibition - 0.8475 84.75%
CYP2C8 inhibition + 0.6140 61.40%
CYP inhibitory promiscuity - 0.7761 77.61%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5742 57.42%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.9248 92.48%
Skin irritation - 0.7336 73.36%
Skin corrosion - 0.9380 93.80%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5272 52.72%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.6072 60.72%
skin sensitisation - 0.8600 86.00%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.6639 66.39%
Acute Oral Toxicity (c) III 0.6706 67.06%
Estrogen receptor binding + 0.7044 70.44%
Androgen receptor binding + 0.7256 72.56%
Thyroid receptor binding - 0.5487 54.87%
Glucocorticoid receptor binding + 0.6998 69.98%
Aromatase binding + 0.6068 60.68%
PPAR gamma + 0.6136 61.36%
Honey bee toxicity - 0.7355 73.55%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9663 96.63%

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 98.18% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.03% 97.09%
CHEMBL4040 P28482 MAP kinase ERK2 95.37% 83.82%
CHEMBL2581 P07339 Cathepsin D 93.89% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.73% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 91.95% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.83% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.26% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.07% 93.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.59% 96.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 89.44% 82.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.48% 86.33%
CHEMBL220 P22303 Acetylcholinesterase 87.91% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 86.94% 92.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.53% 99.17%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.37% 97.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.50% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.63% 96.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.57% 96.47%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.39% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.90% 95.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.24% 91.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.15% 97.14%
CHEMBL3401 O75469 Pregnane X receptor 82.32% 94.73%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.22% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.04% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 81.84% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.70% 95.56%

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.
Viburnum tinus

Cross-Links

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PubChem 162817625
LOTUS LTS0168498
wikiData Q105004341