PlantaeDB Logo
Login Sign-up

3-oxo-3-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-5-yl]oxyoxan-2-yl]methoxy]propanoic 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 f3cf519e-cea3-4c53-9721-83c9e9ba3cb4
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-5-O-glycosides
IUPAC Name 3-oxo-3-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-5-yl]oxyoxan-2-yl]methoxy]propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H46O24/c1-12-25(43)29(47)32(50)36(57-12)56-11-22-28(46)31(49)34(52)38(62-22)60-20-8-15-16(58-35(20)13-4-18(53-2)26(44)19(5-13)54-3)6-14(39)7-17(15)59-37-33(51)30(48)27(45)21(61-37)10-55-24(42)9-23(40)41/h4-8,12,21-22,25,27-34,36-38,43,45-52H,9-11H2,1-3H3,(H2-,39,40,41,44)/p+1/t12-,21+,22-,25+,27-,28-,29+,30+,31-,32+,33-,34-,36-,37-,38-/m1/s1
InChI Key NQHOVUXXRSORBV-RLIMLRIGSA-O
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C38H47O24+
Molecular Weight 887.80 g/mol
Exact Mass 887.24572736 g/mol
Topological Polar Surface Area (TPSA) 361.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -2.96
H-Bond Acceptor 22
H-Bond Donor 12
Rotatable Bonds 14

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 3-oxo-3-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-5-yl]oxyoxan-2-yl]methoxy]propanoic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7718 77.18%
Caco-2 - 0.8796 87.96%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Nucleus 0.4687 46.87%
OATP2B1 inhibitior - 0.7202 72.02%
OATP1B1 inhibitior + 0.8372 83.72%
OATP1B3 inhibitior + 0.9364 93.64%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8084 80.84%
P-glycoprotein inhibitior + 0.7015 70.15%
P-glycoprotein substrate + 0.5973 59.73%
CYP3A4 substrate + 0.6584 65.84%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8533 85.33%
CYP3A4 inhibition - 0.9456 94.56%
CYP2C9 inhibition - 0.9369 93.69%
CYP2C19 inhibition - 0.9237 92.37%
CYP2D6 inhibition - 0.9395 93.95%
CYP1A2 inhibition - 0.9084 90.84%
CYP2C8 inhibition + 0.7968 79.68%
CYP inhibitory promiscuity - 0.9386 93.86%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6336 63.36%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9055 90.55%
Skin irritation - 0.8477 84.77%
Skin corrosion - 0.9525 95.25%
Ames mutagenesis - 0.6754 67.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8587 85.87%
Micronuclear + 0.6759 67.59%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.9206 92.06%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.9143 91.43%
Acute Oral Toxicity (c) III 0.6795 67.95%
Estrogen receptor binding + 0.8162 81.62%
Androgen receptor binding + 0.5503 55.03%
Thyroid receptor binding + 0.5595 55.95%
Glucocorticoid receptor binding + 0.6768 67.68%
Aromatase binding + 0.5719 57.19%
PPAR gamma + 0.7467 74.67%
Honey bee toxicity - 0.7789 77.89%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6549 65.49%
Fish aquatic toxicity + 0.9153 91.53%

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 98.88% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.06% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.97% 85.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.16% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.14% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.96% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.41% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.43% 97.36%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.10% 94.00%
CHEMBL2581 P07339 Cathepsin D 91.62% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.32% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.54% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 84.31% 94.73%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.50% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 83.14% 92.50%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 82.94% 92.38%

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.
Oxalis triangularis

Cross-Links

Top
PubChem 163193475
LOTUS LTS0167076
wikiData Q105183875