PlantaeDB Logo
Login Sign-up

(2S,3R,4S,5S,6R)-2-[3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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 203a4cda-6a31-4323-9815-dea72f3091d9
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-5-O-glycosides
IUPAC Name (2S,3R,4S,5S,6R)-2-[3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H38O21/c33-6-18-22(41)24(43)27(46)31(51-18)49-16-4-10(35)3-15-11(16)5-17(28(48-15)9-1-12(36)20(39)13(37)2-9)50-32-29(25(44)23(42)19(7-34)52-32)53-30-26(45)21(40)14(38)8-47-30/h1-5,14,18-19,21-27,29-34,38,40-46H,6-8H2,(H3-,35,36,37,39)/p+1/t14-,18-,19-,21-,22-,23+,24+,25+,26-,27-,29-,30-,31-,32-/m1/s1
InChI Key SVKUZBZQDMYGEP-UEPJBSTRSA-O
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C32H39O21+
Molecular Weight 759.60 g/mol
Exact Mass 759.19838325 g/mol
Topological Polar Surface Area (TPSA) 340.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -3.98
H-Bond Acceptor 20
H-Bond Donor 14
Rotatable Bonds 9

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (2S,3R,4S,5S,6R)-2-[3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8094 80.94%
Caco-2 - 0.9100 91.00%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Nucleus 0.4922 49.22%
OATP2B1 inhibitior - 0.5714 57.14%
OATP1B1 inhibitior + 0.8823 88.23%
OATP1B3 inhibitior + 0.9359 93.59%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.5654 56.54%
P-glycoprotein inhibitior - 0.4390 43.90%
P-glycoprotein substrate - 0.5954 59.54%
CYP3A4 substrate + 0.6478 64.78%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8268 82.68%
CYP3A4 inhibition - 0.9674 96.74%
CYP2C9 inhibition - 0.9451 94.51%
CYP2C19 inhibition - 0.8795 87.95%
CYP2D6 inhibition - 0.8992 89.92%
CYP1A2 inhibition - 0.9079 90.79%
CYP2C8 inhibition + 0.7413 74.13%
CYP inhibitory promiscuity - 0.8848 88.48%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6278 62.78%
Eye corrosion - 0.9930 99.30%
Eye irritation - 0.8971 89.71%
Skin irritation - 0.8130 81.30%
Skin corrosion - 0.9616 96.16%
Ames mutagenesis - 0.5254 52.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7966 79.66%
Micronuclear + 0.6259 62.59%
Hepatotoxicity - 0.8052 80.52%
skin sensitisation - 0.9039 90.39%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.9450 94.50%
Acute Oral Toxicity (c) III 0.4867 48.67%
Estrogen receptor binding + 0.7644 76.44%
Androgen receptor binding + 0.5878 58.78%
Thyroid receptor binding + 0.5279 52.79%
Glucocorticoid receptor binding - 0.6492 64.92%
Aromatase binding + 0.6197 61.97%
PPAR gamma + 0.7314 73.14%
Honey bee toxicity - 0.7199 71.99%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.6534 65.34%

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 99.79% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.83% 91.49%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 95.55% 83.57%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.53% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.72% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.42% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.05% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 91.09% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.59% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.42% 97.36%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.38% 99.15%
CHEMBL226 P30542 Adenosine A1 receptor 87.74% 95.93%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.98% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.22% 92.62%
CHEMBL3194 P02766 Transthyretin 83.92% 90.71%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 83.52% 95.78%
CHEMBL2581 P07339 Cathepsin D 83.30% 98.95%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.07% 95.83%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.02% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.75% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.72% 86.33%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.92% 89.62%
CHEMBL3401 O75469 Pregnane X receptor 81.29% 94.73%
CHEMBL4208 P20618 Proteasome component C5 81.10% 90.00%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 80.11% 96.11%

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 163191469
LOTUS LTS0217124
wikiData Q105262151