PlantaeDB Logo
Login Sign-up

3-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[7-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

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 54e06cda-e214-417f-95d0-addd46b80622
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 3-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[7-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H44O27/c40-9-17-25(49)31(55)36(66-38-33(57)30(54)27(51)19(64-38)11-59-23(48)8-21(45)46)39(62-17)65-35-28(52)24-15(42)5-14(6-16(24)61-34(35)12-1-3-13(41)4-2-12)60-37-32(56)29(53)26(50)18(63-37)10-58-22(47)7-20(43)44/h1-6,17-19,25-27,29-33,36-42,49-51,53-57H,7-11H2,(H,43,44)(H,45,46)/t17-,18-,19-,25-,26-,27-,29+,30+,31+,32-,33-,36-,37-,38+,39+/m1/s1
InChI Key MVUXVJPTWSRWDO-LPISUPGNSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C39H44O27
Molecular Weight 944.70 g/mol
Exact Mass 944.20699612 g/mol
Topological Polar Surface Area (TPSA) 431.00 Ų
XlogP -3.20
Atomic LogP (AlogP) -4.90
H-Bond Acceptor 25
H-Bond Donor 13
Rotatable Bonds 16

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 3-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[7-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5942 59.42%
Caco-2 - 0.8704 87.04%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.4870 48.70%
OATP2B1 inhibitior - 0.8574 85.74%
OATP1B1 inhibitior + 0.9016 90.16%
OATP1B3 inhibitior + 0.9564 95.64%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9027 90.27%
P-glycoprotein inhibitior + 0.7212 72.12%
P-glycoprotein substrate - 0.5436 54.36%
CYP3A4 substrate + 0.6710 67.10%
CYP2C9 substrate + 0.5707 57.07%
CYP2D6 substrate - 0.8691 86.91%
CYP3A4 inhibition - 0.8956 89.56%
CYP2C9 inhibition - 0.9494 94.94%
CYP2C19 inhibition - 0.9125 91.25%
CYP2D6 inhibition - 0.9394 93.94%
CYP1A2 inhibition - 0.9125 91.25%
CYP2C8 inhibition + 0.8128 81.28%
CYP inhibitory promiscuity - 0.9322 93.22%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6842 68.42%
Eye corrosion - 0.9927 99.27%
Eye irritation - 0.8987 89.87%
Skin irritation - 0.8414 84.14%
Skin corrosion - 0.9602 96.02%
Ames mutagenesis + 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7234 72.34%
Micronuclear + 0.6359 63.59%
Hepatotoxicity - 0.7091 70.91%
skin sensitisation - 0.9107 91.07%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.8672 86.72%
Acute Oral Toxicity (c) III 0.4171 41.71%
Estrogen receptor binding + 0.7225 72.25%
Androgen receptor binding + 0.6739 67.39%
Thyroid receptor binding + 0.5401 54.01%
Glucocorticoid receptor binding + 0.5717 57.17%
Aromatase binding + 0.5370 53.70%
PPAR gamma + 0.7396 73.96%
Honey bee toxicity - 0.7303 73.03%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6450 64.50%
Fish aquatic toxicity + 0.8961 89.61%

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 99.48% 91.11%
CHEMBL220 P22303 Acetylcholinesterase 96.63% 94.45%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 96.57% 95.64%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.95% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.72% 89.00%
CHEMBL2581 P07339 Cathepsin D 94.91% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.36% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.04% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.72% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 89.21% 91.49%
CHEMBL3401 O75469 Pregnane X receptor 87.37% 94.73%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.18% 86.92%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.67% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.53% 96.09%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.43% 95.83%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.21% 94.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.08% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.68% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.39% 96.00%
CHEMBL5255 O00206 Toll-like receptor 4 82.19% 92.50%
CHEMBL3194 P02766 Transthyretin 81.04% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.75% 95.56%

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.
There are no matching plants.

Cross-Links

Top
PubChem 163013711
LOTUS LTS0039969
wikiData Q105173339