PlantaeDB Logo
Login Sign-up

3-[4,5-Dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

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 290137dd-5768-43e7-802e-22d12bd79ae7
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 3-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC(=C(C=C5)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC(=C(C=C5)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O
InChI InChI=1S/C33H40O21/c1-9-19(39)25(45)30(54-32-27(47)24(44)21(41)17(8-35)52-32)33(48-9)53-29-22(42)18-14(38)5-11(49-31-26(46)23(43)20(40)16(7-34)51-31)6-15(18)50-28(29)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-21,23-27,30-41,43-47H,7-8H2,1H3
InChI Key NBUFNRXXPHGPRF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C33H40O21
Molecular Weight 772.70 g/mol
Exact Mass 772.20620828 g/mol
Topological Polar Surface Area (TPSA) 345.00 Ų
XlogP -2.50
Atomic LogP (AlogP) -4.21
H-Bond Acceptor 21
H-Bond Donor 13
Rotatable Bonds 9

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 3-[4,5-Dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5372 53.72%
Caco-2 - 0.9100 91.00%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.6684 66.84%
OATP2B1 inhibitior - 0.7124 71.24%
OATP1B1 inhibitior + 0.9369 93.69%
OATP1B3 inhibitior + 0.9642 96.42%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7029 70.29%
P-glycoprotein inhibitior - 0.4543 45.43%
P-glycoprotein substrate - 0.5376 53.76%
CYP3A4 substrate + 0.6602 66.02%
CYP2C9 substrate - 0.6847 68.47%
CYP2D6 substrate - 0.8618 86.18%
CYP3A4 inhibition - 0.9550 95.50%
CYP2C9 inhibition - 0.9252 92.52%
CYP2C19 inhibition - 0.9129 91.29%
CYP2D6 inhibition - 0.9613 96.13%
CYP1A2 inhibition - 0.8948 89.48%
CYP2C8 inhibition + 0.7909 79.09%
CYP inhibitory promiscuity - 0.6991 69.91%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6759 67.59%
Eye corrosion - 0.9929 99.29%
Eye irritation - 0.9031 90.31%
Skin irritation - 0.8374 83.74%
Skin corrosion - 0.9635 96.35%
Ames mutagenesis + 0.5199 51.99%
Human Ether-a-go-go-Related Gene inhibition + 0.7550 75.50%
Micronuclear + 0.6333 63.33%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.9289 92.89%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.9120 91.20%
Acute Oral Toxicity (c) III 0.5567 55.67%
Estrogen receptor binding + 0.7932 79.32%
Androgen receptor binding + 0.6032 60.32%
Thyroid receptor binding + 0.5187 51.87%
Glucocorticoid receptor binding - 0.5716 57.16%
Aromatase binding - 0.4865 48.65%
PPAR gamma + 0.7419 74.19%
Honey bee toxicity - 0.6884 68.84%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5350 53.50%
Fish aquatic toxicity + 0.8024 80.24%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.65% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.62% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.38% 89.00%
CHEMBL2581 P07339 Cathepsin D 97.13% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.92% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.51% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.70% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 93.05% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.68% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.11% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.53% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.34% 97.36%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.92% 86.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.21% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.83% 97.09%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 84.06% 95.78%
CHEMBL4208 P20618 Proteasome component C5 82.20% 90.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 80.24% 95.64%

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.
Crocus chrysanthus

Cross-Links

Top
PubChem 74978226
LOTUS LTS0067588
wikiData Q105176997