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[(2S,3R,4S,5S,6R)-2-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate

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 f50ed338-aca9-4060-bd96-9eabc3671eea
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name [(2S,3R,4S,5S,6R)-2-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C64H92O28/c1-26(2)11-15-32-19-36(20-33(16-12-27(3)4)53(32)88-62-56(49(76)44(71)38(23-65)84-62)90-60-51(78)46(73)41(68)30(9)82-60)58(80)87-55-48(75)43(70)40(25-67)86-64(55)92-59(81)37-21-34(17-13-28(5)6)54(35(22-37)18-14-29(7)8)89-63-57(50(77)45(72)39(24-66)85-63)91-61-52(79)47(74)42(69)31(10)83-61/h11-14,19-22,30-31,38-52,55-57,60-79H,15-18,23-25H2,1-10H3/t30-,31-,38+,39+,40+,41-,42-,43+,44+,45+,46+,47+,48-,49-,50-,51+,52+,55+,56+,57+,60-,61-,62-,63-,64-/m0/s1
InChI Key KBBHUPNUAPYINL-MDBFALQZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C64H92O28
Molecular Weight 1309.40 g/mol
Exact Mass 1308.57751227 g/mol
Topological Polar Surface Area (TPSA) 439.00 Ų
XlogP 3.10
Atomic LogP (AlogP) -1.40
H-Bond Acceptor 28
H-Bond Donor 15
Rotatable Bonds 23

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5S,6R)-2-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5561 55.61%
Caco-2 - 0.8600 86.00%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7768 77.68%
OATP2B1 inhibitior - 0.8625 86.25%
OATP1B1 inhibitior + 0.8245 82.45%
OATP1B3 inhibitior + 0.9232 92.32%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9559 95.59%
P-glycoprotein inhibitior + 0.7420 74.20%
P-glycoprotein substrate - 0.7284 72.84%
CYP3A4 substrate + 0.6121 61.21%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8584 85.84%
CYP3A4 inhibition - 0.9055 90.55%
CYP2C9 inhibition - 0.7084 70.84%
CYP2C19 inhibition - 0.7371 73.71%
CYP2D6 inhibition - 0.8521 85.21%
CYP1A2 inhibition - 0.7309 73.09%
CYP2C8 inhibition + 0.4638 46.38%
CYP inhibitory promiscuity - 0.8053 80.53%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.7632 76.32%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.8973 89.73%
Skin irritation - 0.8379 83.79%
Skin corrosion - 0.9531 95.31%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7820 78.20%
Micronuclear - 0.6126 61.26%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.8153 81.53%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.9145 91.45%
Acute Oral Toxicity (c) III 0.6203 62.03%
Estrogen receptor binding + 0.7483 74.83%
Androgen receptor binding + 0.6590 65.90%
Thyroid receptor binding + 0.6922 69.22%
Glucocorticoid receptor binding + 0.7686 76.86%
Aromatase binding + 0.5780 57.80%
PPAR gamma + 0.7970 79.70%
Honey bee toxicity - 0.7537 75.37%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.9878 98.78%

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 98.10% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 95.68% 91.49%
CHEMBL3401 O75469 Pregnane X receptor 94.67% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.01% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.42% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.36% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.67% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.97% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.46% 89.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.69% 83.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.84% 91.24%
CHEMBL4208 P20618 Proteasome component C5 81.55% 90.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.52% 89.34%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.65% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.04% 97.36%

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.
Liparis condylobulbon

Cross-Links

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PubChem 101490305
LOTUS LTS0029378
wikiData Q105138085