PlantaeDB Logo
Login Sign-up

1-O-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 4-O-[[4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl] 2,3-dihydroxy-2-(2-methylpropyl)butanedioate

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

Top
Internal ID 37b6fde6-956b-46c9-ba86-d2059ca5fdd2
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name 1-O-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 4-O-[[4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl] 2,3-dihydroxy-2-(2-methylpropyl)butanedioate
SMILES (Canonical) CC(C)CC(C(C(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)(C(=O)OCC4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)O
SMILES (Isomeric) CC(C)CC(C(C(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)(C(=O)OCC4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)O
InChI InChI=1S/C40H56O23/c1-17(2)11-40(55,39(54)58-15-19-5-9-20(10-6-19)59-37-32(50)29(47)26(44)23(13-42)62-37)34(52)35(53)56-14-18-3-7-21(8-4-18)60-38-33(51)30(48)27(45)24(63-38)16-57-36-31(49)28(46)25(43)22(12-41)61-36/h3-10,17,22-34,36-38,41-52,55H,11-16H2,1-2H3
InChI Key HXHMNGUKVTUZRV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C40H56O23
Molecular Weight 904.90 g/mol
Exact Mass 904.32123803 g/mol
Topological Polar Surface Area (TPSA) 371.00 Ų
XlogP -3.20
Atomic LogP (AlogP) -5.21
H-Bond Acceptor 23
H-Bond Donor 13
Rotatable Bonds 18

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 1-O-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 4-O-[[4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl] 2,3-dihydroxy-2-(2-methylpropyl)butanedioate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7084 70.84%
Caco-2 - 0.8684 86.84%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.7809 78.09%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8877 88.77%
OATP1B3 inhibitior + 0.9265 92.65%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8971 89.71%
P-glycoprotein inhibitior + 0.7335 73.35%
P-glycoprotein substrate - 0.7308 73.08%
CYP3A4 substrate + 0.6378 63.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8814 88.14%
CYP3A4 inhibition - 0.9062 90.62%
CYP2C9 inhibition - 0.8914 89.14%
CYP2C19 inhibition - 0.9324 93.24%
CYP2D6 inhibition - 0.9408 94.08%
CYP1A2 inhibition - 0.9031 90.31%
CYP2C8 inhibition + 0.4923 49.23%
CYP inhibitory promiscuity - 0.9670 96.70%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6647 66.47%
Eye corrosion - 0.9924 99.24%
Eye irritation - 0.9030 90.30%
Skin irritation - 0.8623 86.23%
Skin corrosion - 0.9564 95.64%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7704 77.04%
Micronuclear - 0.6626 66.26%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation - 0.8767 87.67%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.8382 83.82%
Acute Oral Toxicity (c) III 0.7004 70.04%
Estrogen receptor binding + 0.7714 77.14%
Androgen receptor binding + 0.6996 69.96%
Thyroid receptor binding + 0.5719 57.19%
Glucocorticoid receptor binding + 0.7016 70.16%
Aromatase binding + 0.5259 52.59%
PPAR gamma + 0.7580 75.80%
Honey bee toxicity - 0.7887 78.87%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7400 74.00%
Fish aquatic toxicity + 0.9275 92.75%

Targets

Top

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 98.50% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.52% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.33% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.31% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.16% 91.11%
CHEMBL2179 P04062 Beta-glucocerebrosidase 90.74% 85.31%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.55% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 90.54% 94.73%
CHEMBL3437 Q16853 Amine oxidase, copper containing 88.82% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.64% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.05% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.92% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.91% 96.00%
CHEMBL226 P30542 Adenosine A1 receptor 84.81% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.65% 94.45%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.53% 86.92%
CHEMBL4208 P20618 Proteasome component C5 80.48% 90.00%

Plants that contains it

Top
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

Top
PubChem 74342637
LOTUS LTS0043158
wikiData Q105035008