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Bis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-(2-methylpropyl)-2-[3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxybutanedioate

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 8629c5c5-c2a2-422e-8113-d089a32f0186
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name bis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-(2-methylpropyl)-2-[3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxybutanedioate
SMILES (Canonical) CC(C)CC(CC(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)COC(=O)C=CC6=CC=CC=C6)O)O)O
SMILES (Isomeric) CC(C)CC(CC(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)COC(=O)C=CC6=CC=CC=C6)O)O)O
InChI InChI=1S/C49H62O23/c1-25(2)18-49(48(63)66-23-28-10-15-30(16-11-28)68-46-43(61)40(58)37(55)32(21-51)70-46,72-47-44(62)41(59)38(56)33(71-47)24-65-34(52)17-12-26-6-4-3-5-7-26)19-35(53)64-22-27-8-13-29(14-9-27)67-45-42(60)39(57)36(54)31(20-50)69-45/h3-17,25,31-33,36-47,50-51,54-62H,18-24H2,1-2H3
InChI Key VCCBFXCFLIEPOV-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C49H62O23
Molecular Weight 1019.00 g/mol
Exact Mass 1018.36818822 g/mol
Topological Polar Surface Area (TPSA) 357.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -1.91
H-Bond Acceptor 23
H-Bond Donor 11
Rotatable Bonds 21

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Bis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-(2-methylpropyl)-2-[3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxybutanedioate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6664 66.64%
Caco-2 - 0.8651 86.51%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.9143 91.43%
Subcellular localzation Mitochondria 0.8508 85.08%
OATP2B1 inhibitior - 0.7267 72.67%
OATP1B1 inhibitior + 0.8572 85.72%
OATP1B3 inhibitior + 0.9062 90.62%
MATE1 inhibitior - 0.9212 92.12%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9674 96.74%
P-glycoprotein inhibitior + 0.7416 74.16%
P-glycoprotein substrate - 0.6042 60.42%
CYP3A4 substrate + 0.6663 66.63%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8866 88.66%
CYP3A4 inhibition - 0.7818 78.18%
CYP2C9 inhibition - 0.8083 80.83%
CYP2C19 inhibition - 0.8451 84.51%
CYP2D6 inhibition - 0.9347 93.47%
CYP1A2 inhibition - 0.8737 87.37%
CYP2C8 inhibition + 0.7267 72.67%
CYP inhibitory promiscuity - 0.9068 90.68%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6335 63.35%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9014 90.14%
Skin irritation - 0.8412 84.12%
Skin corrosion - 0.9547 95.47%
Ames mutagenesis - 0.7270 72.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7969 79.69%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.8400 84.00%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.6000 60.00%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.8739 87.39%
Acute Oral Toxicity (c) III 0.6562 65.62%
Estrogen receptor binding + 0.7565 75.65%
Androgen receptor binding + 0.7253 72.53%
Thyroid receptor binding + 0.6155 61.55%
Glucocorticoid receptor binding + 0.7208 72.08%
Aromatase binding - 0.5265 52.65%
PPAR gamma + 0.7632 76.32%
Honey bee toxicity - 0.6865 68.65%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5500 55.00%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.49% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.61% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.49% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.19% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.17% 96.00%
CHEMBL221 P23219 Cyclooxygenase-1 95.35% 90.17%
CHEMBL2581 P07339 Cathepsin D 93.07% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.70% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.13% 97.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 91.11% 94.62%
CHEMBL226 P30542 Adenosine A1 receptor 90.69% 95.93%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.87% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 87.87% 94.73%
CHEMBL2179 P04062 Beta-glucocerebrosidase 86.95% 85.31%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.61% 96.61%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.60% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.34% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.17% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.63% 93.00%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 83.39% 94.23%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.86% 89.67%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.57% 96.47%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.44% 94.08%

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.
Gymnadenia conopsea

Cross-Links

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PubChem 73025509
LOTUS LTS0002482
wikiData Q105283610