PlantaeDB Logo
Login Sign-up

[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate

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 30d0fab8-55b8-46c2-9fee-014cd252ed7f
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H54O25/c1-14-27(48)31(52)34(55)39(59-14)58-13-25-29(50)33(54)37(41(65-25)61-18-8-19(46)26-20(47)10-21(62-22(26)9-18)16-4-6-17(57-3)7-5-16)66-42-38(36(60-15(2)45)30(51)24(12-44)64-42)67-40-35(56)32(53)28(49)23(11-43)63-40/h4-10,14,23-25,27-44,46,48-56H,11-13H2,1-3H3/t14-,23+,24+,25+,27-,28+,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40-,41+,42-/m0/s1
InChI Key MJJUTRXPHCMPMJ-WARTZDEOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C42H54O25
Molecular Weight 958.90 g/mol
Exact Mass 958.29541720 g/mol
Topological Polar Surface Area (TPSA) 378.00 Ų
XlogP -3.10
Atomic LogP (AlogP) -4.58
H-Bond Acceptor 25
H-Bond Donor 12
Rotatable Bonds 14

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6836 68.36%
Caco-2 - 0.8798 87.98%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.5848 58.48%
OATP2B1 inhibitior - 0.7238 72.38%
OATP1B1 inhibitior + 0.8812 88.12%
OATP1B3 inhibitior + 0.9640 96.40%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8640 86.40%
P-glycoprotein inhibitior + 0.6654 66.54%
P-glycoprotein substrate + 0.6895 68.95%
CYP3A4 substrate + 0.6732 67.32%
CYP2C9 substrate - 0.8246 82.46%
CYP2D6 substrate - 0.8713 87.13%
CYP3A4 inhibition - 0.9544 95.44%
CYP2C9 inhibition - 0.9290 92.90%
CYP2C19 inhibition - 0.9431 94.31%
CYP2D6 inhibition - 0.9620 96.20%
CYP1A2 inhibition - 0.9589 95.89%
CYP2C8 inhibition + 0.7350 73.50%
CYP inhibitory promiscuity - 0.8633 86.33%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6390 63.90%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9072 90.72%
Skin irritation - 0.8606 86.06%
Skin corrosion - 0.9623 96.23%
Ames mutagenesis - 0.5964 59.64%
Human Ether-a-go-go-Related Gene inhibition + 0.7226 72.26%
Micronuclear + 0.6233 62.33%
Hepatotoxicity - 0.8250 82.50%
skin sensitisation - 0.9370 93.70%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.9257 92.57%
Acute Oral Toxicity (c) III 0.6827 68.27%
Estrogen receptor binding + 0.8272 82.72%
Androgen receptor binding + 0.6224 62.24%
Thyroid receptor binding + 0.5436 54.36%
Glucocorticoid receptor binding + 0.6448 64.48%
Aromatase binding + 0.5537 55.37%
PPAR gamma + 0.7619 76.19%
Honey bee toxicity - 0.6607 66.07%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.7414 74.14%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.78% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.66% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.90% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 97.69% 91.49%
CHEMBL2581 P07339 Cathepsin D 97.00% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.62% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.98% 86.33%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 94.82% 81.11%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 94.35% 86.92%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.52% 99.15%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.62% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.19% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 90.38% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.94% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.35% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.20% 95.89%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 85.69% 87.67%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.89% 94.45%
CHEMBL3194 P02766 Transthyretin 83.19% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 82.32% 91.19%
CHEMBL4208 P20618 Proteasome component C5 82.27% 90.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.10% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.72% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.84% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 80.46% 92.50%

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.
Dracocephalum ruyschiana

Cross-Links

Top
PubChem 71720748
NPASS NPC262222