PlantaeDB Logo
Login Sign-up

9-(1,3-benzodioxol-5-yl)-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-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 de9217a8-ec48-4b96-a29a-ce7100fbf01d
Taxonomy Lignans, neolignans and related compounds > Lignan glycosides
IUPAC Name 9-(1,3-benzodioxol-5-yl)-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H36O17/c1-42-17-6-13-14(7-18(17)43-2)29(15-10-44-31(41)23(15)22(13)12-3-4-16-19(5-12)46-11-45-16)49-33-30(27(39)25(37)21(9-35)48-33)50-32-28(40)26(38)24(36)20(8-34)47-32/h3-7,20-21,24-28,30,32-40H,8-11H2,1-2H3
InChI Key NEKVZUFOFLGBJF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C33H36O17
Molecular Weight 704.60 g/mol
Exact Mass 704.19524968 g/mol
Topological Polar Surface Area (TPSA) 242.00 Ų
XlogP 0.20
Atomic LogP (AlogP) -1.07
H-Bond Acceptor 17
H-Bond Donor 7
Rotatable Bonds 9

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 9-(1,3-benzodioxol-5-yl)-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5958 59.58%
Caco-2 - 0.8715 87.15%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.6367 63.67%
OATP2B1 inhibitior - 0.8624 86.24%
OATP1B1 inhibitior + 0.8967 89.67%
OATP1B3 inhibitior + 0.9648 96.48%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8871 88.71%
P-glycoprotein inhibitior - 0.4574 45.74%
P-glycoprotein substrate - 0.6364 63.64%
CYP3A4 substrate + 0.6656 66.56%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8522 85.22%
CYP3A4 inhibition - 0.5237 52.37%
CYP2C9 inhibition - 0.8011 80.11%
CYP2C19 inhibition - 0.7261 72.61%
CYP2D6 inhibition - 0.8817 88.17%
CYP1A2 inhibition - 0.9203 92.03%
CYP2C8 inhibition + 0.6058 60.58%
CYP inhibitory promiscuity + 0.6363 63.63%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6053 60.53%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9296 92.96%
Skin irritation - 0.8240 82.40%
Skin corrosion - 0.9490 94.90%
Ames mutagenesis + 0.5863 58.63%
Human Ether-a-go-go-Related Gene inhibition + 0.8216 82.16%
Micronuclear + 0.7133 71.33%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.8827 88.27%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.7189 71.89%
Acute Oral Toxicity (c) III 0.7719 77.19%
Estrogen receptor binding + 0.8348 83.48%
Androgen receptor binding + 0.6290 62.90%
Thyroid receptor binding - 0.5299 52.99%
Glucocorticoid receptor binding + 0.5949 59.49%
Aromatase binding + 0.5325 53.25%
PPAR gamma + 0.6822 68.22%
Honey bee toxicity - 0.6851 68.51%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.7675 76.75%

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 99.31% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.34% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.73% 85.14%
CHEMBL2581 P07339 Cathepsin D 96.02% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.73% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.38% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.27% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.00% 96.77%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 94.73% 92.62%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 94.57% 94.80%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.90% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 91.43% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.80% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.84% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.51% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.38% 99.17%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.88% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.58% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.05% 95.89%
CHEMBL4208 P20618 Proteasome component C5 81.67% 90.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.41% 97.36%
CHEMBL3401 O75469 Pregnane X receptor 80.72% 94.73%
CHEMBL1907 P15144 Aminopeptidase N 80.53% 93.31%
CHEMBL5555 O00767 Acyl-CoA desaturase 80.30% 97.50%

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 162940803
LOTUS LTS0010305
wikiData Q105178016