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[6-[5-[[3,5-Bis(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

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 1e426d58-8eec-4c89-ab09-bcf3ea12a378
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name [6-[5-[[3,5-bis(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C58H82O25/c1-26(2)9-13-30-17-34(18-31(14-10-27(3)4)50(30)80-55-47(69)44(66)40(62)36(21-59)77-55)53(73)75-23-38-42(64)46(68)49(71)57(79-38)83-58(25-61)52(72)43(65)39(82-58)24-76-54(74)35-19-32(15-11-28(5)6)51(33(20-35)16-12-29(7)8)81-56-48(70)45(67)41(63)37(22-60)78-56/h9-12,17-20,36-49,52,55-57,59-72H,13-16,21-25H2,1-8H3
InChI Key ZHMNIQICAIVKFB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C58H82O25
Molecular Weight 1179.30 g/mol
Exact Mass 1178.51451810 g/mol
Topological Polar Surface Area (TPSA) 400.00 Ų
XlogP 3.00
Atomic LogP (AlogP) -1.27
H-Bond Acceptor 25
H-Bond Donor 14
Rotatable Bonds 23

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[5-[[3,5-Bis(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4672 46.72%
Caco-2 - 0.8595 85.95%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8154 81.54%
OATP2B1 inhibitior - 0.8657 86.57%
OATP1B1 inhibitior + 0.8295 82.95%
OATP1B3 inhibitior + 0.9230 92.30%
MATE1 inhibitior - 0.9012 90.12%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9729 97.29%
P-glycoprotein inhibitior + 0.7424 74.24%
P-glycoprotein substrate - 0.7769 77.69%
CYP3A4 substrate + 0.6294 62.94%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8584 85.84%
CYP3A4 inhibition - 0.8501 85.01%
CYP2C9 inhibition - 0.6825 68.25%
CYP2C19 inhibition - 0.6882 68.82%
CYP2D6 inhibition - 0.8874 88.74%
CYP1A2 inhibition - 0.7159 71.59%
CYP2C8 inhibition + 0.5455 54.55%
CYP inhibitory promiscuity - 0.6441 64.41%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6987 69.87%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.8973 89.73%
Skin irritation - 0.8142 81.42%
Skin corrosion - 0.9460 94.60%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7952 79.52%
Micronuclear - 0.5826 58.26%
Hepatotoxicity - 0.7166 71.66%
skin sensitisation - 0.8003 80.03%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.8175 81.75%
Acute Oral Toxicity (c) III 0.5737 57.37%
Estrogen receptor binding + 0.7803 78.03%
Androgen receptor binding + 0.7005 70.05%
Thyroid receptor binding + 0.5866 58.66%
Glucocorticoid receptor binding + 0.7421 74.21%
Aromatase binding + 0.6338 63.38%
PPAR gamma + 0.8104 81.04%
Honey bee toxicity - 0.7379 73.79%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.7400 74.00%
Fish aquatic toxicity + 0.9909 99.09%

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 98.28% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 96.72% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.74% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.96% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.93% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.62% 96.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.56% 96.61%
CHEMBL1951 P21397 Monoamine oxidase A 88.10% 91.49%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.63% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.85% 97.09%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.00% 96.90%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 85.45% 83.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.46% 96.95%
CHEMBL226 P30542 Adenosine A1 receptor 82.52% 95.93%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.62% 91.24%
CHEMBL340 P08684 Cytochrome P450 3A4 80.67% 91.19%
CHEMBL221 P23219 Cyclooxygenase-1 80.58% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.09% 100.00%

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.
Anodendron affine

Cross-Links

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PubChem 85131964
LOTUS LTS0005045
wikiData Q105375861