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4-(1,3-Benzodioxol-5-yl)-9-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,7-dimethoxybenzo[f][1]benzofuran-3-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

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Internal ID 7f86082d-c1db-4194-bd4b-eb996bcdf933
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name 4-(1,3-benzodioxol-5-yl)-9-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,7-dimethoxybenzo[f][1]benzofuran-3-one
SMILES (Canonical) COC1=C(C=C2C(=C1)C(=C3C(=O)COC3=C2OC4C(C(C(CO4)O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC7=C(C=C6)OCO7)OC
SMILES (Isomeric) COC1=C(C=C2C(=C1)C(=C3C(=O)COC3=C2OC4C(C(C(CO4)O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC7=C(C=C6)OCO7)OC
InChI InChI=1S/C32H34O16/c1-40-18-6-13-14(7-19(18)41-2)28(29-23(15(34)9-42-29)22(13)12-3-4-17-20(5-12)45-11-44-17)47-32-30(24(36)16(35)10-43-32)48-31-27(39)26(38)25(37)21(8-33)46-31/h3-7,16,21,24-27,30-33,35-39H,8-11H2,1-2H3
InChI Key GCIJJEKGIYBJRQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H34O16
Molecular Weight 674.60 g/mol
Exact Mass 674.18468499 g/mol
Topological Polar Surface Area (TPSA) 222.00 Ų
XlogP 0.40
Atomic LogP (AlogP) -0.53
H-Bond Acceptor 16
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-(1,3-Benzodioxol-5-yl)-9-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,7-dimethoxybenzo[f][1]benzofuran-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6647 66.47%
Caco-2 - 0.8660 86.60%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.5579 55.79%
OATP2B1 inhibitior - 0.8605 86.05%
OATP1B1 inhibitior + 0.8655 86.55%
OATP1B3 inhibitior + 0.9583 95.83%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8900 89.00%
P-glycoprotein inhibitior + 0.5724 57.24%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6844 68.44%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8275 82.75%
CYP3A4 inhibition - 0.5289 52.89%
CYP2C9 inhibition - 0.8794 87.94%
CYP2C19 inhibition - 0.8333 83.33%
CYP2D6 inhibition - 0.8688 86.88%
CYP1A2 inhibition - 0.9212 92.12%
CYP2C8 inhibition + 0.6298 62.98%
CYP inhibitory promiscuity - 0.5733 57.33%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6078 60.78%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9327 93.27%
Skin irritation - 0.8134 81.34%
Skin corrosion - 0.9473 94.73%
Ames mutagenesis + 0.5246 52.46%
Human Ether-a-go-go-Related Gene inhibition + 0.8504 85.04%
Micronuclear + 0.7133 71.33%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8818 88.18%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.8793 87.93%
Acute Oral Toxicity (c) III 0.7902 79.02%
Estrogen receptor binding + 0.8061 80.61%
Androgen receptor binding + 0.5920 59.20%
Thyroid receptor binding - 0.5338 53.38%
Glucocorticoid receptor binding + 0.6305 63.05%
Aromatase binding - 0.5116 51.16%
PPAR gamma + 0.6888 68.88%
Honey bee toxicity - 0.6650 66.50%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.6931 69.31%

Targets

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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 99.20% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 98.90% 96.77%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.73% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.51% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.81% 96.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 96.20% 94.80%
CHEMBL2581 P07339 Cathepsin D 95.19% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 94.98% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.82% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.58% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.95% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.68% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.08% 96.00%
CHEMBL4040 P28482 MAP kinase ERK2 88.32% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.20% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.09% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 85.21% 94.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.14% 99.17%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.86% 92.88%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.72% 96.21%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 83.43% 95.78%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.57% 97.36%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 81.44% 95.53%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.36% 94.33%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 81.08% 82.67%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.05% 89.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.93% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.41% 97.28%

Plants that contains it

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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

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PubChem 162851615
LOTUS LTS0246909
wikiData Q105006300