PlantaeDB Logo
Login Sign-up

[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 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 fded1f0d-ac09-4d34-aebb-b1ee2834d626
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILES (Canonical) CC(=O)OCC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)OC)O)OC5C(C(C(C(O5)CO)O)O)O)O)O
SMILES (Isomeric) CC(=O)OC[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)OC)O)O[C@@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)O)O
InChI InChI=1S/C30H34O17/c1-11(32)42-10-21-24(37)26(39)28(47-29-27(40)25(38)23(36)20(9-31)45-29)30(46-21)43-13-6-15(34)22-16(35)8-17(44-19(22)7-13)12-3-4-14(33)18(5-12)41-2/h3-8,20-21,23-31,33-34,36-40H,9-10H2,1-2H3/t20-,21-,23-,24-,25+,26+,27+,28-,29+,30-/m0/s1
InChI Key VBCCJKCJAPOPNY-DIIYGGQLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C30H34O17
Molecular Weight 666.60 g/mol
Exact Mass 666.17959961 g/mol
Topological Polar Surface Area (TPSA) 261.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -1.55
H-Bond Acceptor 17
H-Bond Donor 8
Rotatable Bonds 9

Synonyms

Top
There are no found synonyms.

2D Structure

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

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5231 52.31%
Caco-2 - 0.9042 90.42%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.5234 52.34%
OATP2B1 inhibitior - 0.5782 57.82%
OATP1B1 inhibitior + 0.9163 91.63%
OATP1B3 inhibitior + 0.9743 97.43%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.5557 55.57%
P-glycoprotein inhibitior - 0.5355 53.55%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6488 64.88%
CYP2C9 substrate - 0.8246 82.46%
CYP2D6 substrate - 0.8713 87.13%
CYP3A4 inhibition - 0.9486 94.86%
CYP2C9 inhibition - 0.9234 92.34%
CYP2C19 inhibition - 0.9300 93.00%
CYP2D6 inhibition - 0.9586 95.86%
CYP1A2 inhibition - 0.9276 92.76%
CYP2C8 inhibition + 0.7636 76.36%
CYP inhibitory promiscuity - 0.8661 86.61%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7380 73.80%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9191 91.91%
Skin irritation - 0.8456 84.56%
Skin corrosion - 0.9547 95.47%
Ames mutagenesis - 0.5864 58.64%
Human Ether-a-go-go-Related Gene inhibition + 0.6902 69.02%
Micronuclear + 0.5433 54.33%
Hepatotoxicity - 0.8591 85.91%
skin sensitisation - 0.9307 93.07%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.8356 83.56%
Acute Oral Toxicity (c) III 0.6634 66.34%
Estrogen receptor binding + 0.8506 85.06%
Androgen receptor binding + 0.5808 58.08%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6103 61.03%
Aromatase binding + 0.5658 56.58%
PPAR gamma + 0.7583 75.83%
Honey bee toxicity - 0.6664 66.64%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.8743 87.43%

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 99.44% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.34% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.05% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.41% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.26% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.87% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 92.98% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.53% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.35% 99.15%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.11% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.94% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 87.84% 94.73%
CHEMBL3194 P02766 Transthyretin 87.33% 90.71%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.32% 86.92%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.28% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.20% 95.56%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 84.84% 95.78%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.68% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.47% 96.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.18% 96.21%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.93% 94.33%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.84% 97.28%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.61% 97.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.84% 95.50%
CHEMBL220 P22303 Acetylcholinesterase 80.76% 94.45%

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.
Asperula oppositifolia

Cross-Links

Top
PubChem 162953975
LOTUS LTS0076085
wikiData Q105283156