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

Details

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Internal ID 94290763-3c51-4d17-9857-d6b273b4ca27
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] 3-hydroxy-2-(2-methylpropyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate
SMILES (Canonical) CC(C)CC(C(C(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)O)(C(=O)OCC3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
SMILES (Isomeric) CC(C)CC(C(C(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)O)(C(=O)OCC3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
InChI InChI=1S/C40H56O23/c1-17(2)11-40(63-38-33(52)30(49)27(46)24(14-43)62-38,39(55)57-16-19-5-9-21(10-6-19)59-37-32(51)29(48)26(45)23(13-42)61-37)34(53)35(54)56-15-18-3-7-20(8-4-18)58-36-31(50)28(47)25(44)22(12-41)60-36/h3-10,17,22-34,36-38,41-53H,11-16H2,1-2H3
InChI Key KGCBATGZRGGGQG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H56O23
Molecular Weight 904.90 g/mol
Exact Mass 904.32123803 g/mol
Topological Polar Surface Area (TPSA) 371.00 Ų
XlogP -2.60
Atomic LogP (AlogP) -5.21
H-Bond Acceptor 23
H-Bond Donor 13
Rotatable Bonds 18

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] 3-hydroxy-2-(2-methylpropyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)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 - 0.7731 77.31%
Caco-2 - 0.8715 87.15%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.8341 83.41%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8955 89.55%
OATP1B3 inhibitior + 0.9283 92.83%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9105 91.05%
P-glycoprotein inhibitior + 0.7257 72.57%
P-glycoprotein substrate - 0.7633 76.33%
CYP3A4 substrate + 0.6229 62.29%
CYP2C9 substrate - 0.8127 81.27%
CYP2D6 substrate - 0.8749 87.49%
CYP3A4 inhibition - 0.9218 92.18%
CYP2C9 inhibition - 0.8439 84.39%
CYP2C19 inhibition - 0.9086 90.86%
CYP2D6 inhibition - 0.9475 94.75%
CYP1A2 inhibition - 0.8935 89.35%
CYP2C8 inhibition - 0.6280 62.80%
CYP inhibitory promiscuity - 0.9364 93.64%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6572 65.72%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9050 90.50%
Skin irritation - 0.8760 87.60%
Skin corrosion - 0.9588 95.88%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7933 79.33%
Micronuclear - 0.6626 66.26%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.8834 88.34%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.6000 60.00%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.8619 86.19%
Acute Oral Toxicity (c) III 0.6725 67.25%
Estrogen receptor binding + 0.7722 77.22%
Androgen receptor binding + 0.7135 71.35%
Thyroid receptor binding + 0.5746 57.46%
Glucocorticoid receptor binding + 0.6854 68.54%
Aromatase binding - 0.5110 51.10%
PPAR gamma + 0.7523 75.23%
Honey bee toxicity - 0.7386 73.86%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.7850 78.50%
Fish aquatic toxicity + 0.9494 94.94%

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 98.49% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.68% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.23% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.55% 91.11%
CHEMBL220 P22303 Acetylcholinesterase 92.29% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.39% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.28% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 88.88% 94.73%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.99% 95.89%
CHEMBL2179 P04062 Beta-glucocerebrosidase 86.93% 85.31%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.76% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.57% 94.45%
CHEMBL3437 Q16853 Amine oxidase, copper containing 85.90% 94.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.48% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.89% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.82% 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.
Dactylorhiza hatagirea
Gymnadenia conopsea

Cross-Links

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PubChem 11766270
LOTUS LTS0132326
wikiData Q105140678