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2-[4-[[5-[3,5-Dimethoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]methyl]-2,6-dimethoxyphenoxy]-6-methyloxane-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

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Internal ID a11ee2b1-c158-41ca-bf74-0b69ebd033d4
Taxonomy Lignans, neolignans and related compounds > Lignan glycosides
IUPAC Name 2-[4-[[5-[3,5-dimethoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]methyl]-2,6-dimethoxyphenoxy]-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H48O16/c1-14-24(36)26(38)28(40)33(47-14)49-31-20(42-3)8-16(9-21(31)43-4)7-18-13-46-30(19(18)12-35)17-10-22(44-5)32(23(11-17)45-6)50-34-29(41)27(39)25(37)15(2)48-34/h8-11,14-15,18-19,24-30,33-41H,7,12-13H2,1-6H3
InChI Key JRXDFKKGTNYPDG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H48O16
Molecular Weight 712.70 g/mol
Exact Mass 712.29423544 g/mol
Topological Polar Surface Area (TPSA) 225.00 Ų
XlogP -0.30
Atomic LogP (AlogP) -0.33
H-Bond Acceptor 16
H-Bond Donor 7
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4-[[5-[3,5-Dimethoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]methyl]-2,6-dimethoxyphenoxy]-6-methyloxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7047 70.47%
Caco-2 - 0.8429 84.29%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7841 78.41%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8844 88.44%
OATP1B3 inhibitior + 0.9460 94.60%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8308 83.08%
P-glycoprotein inhibitior + 0.6731 67.31%
P-glycoprotein substrate - 0.6570 65.70%
CYP3A4 substrate + 0.6227 62.27%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7989 79.89%
CYP3A4 inhibition - 0.5431 54.31%
CYP2C9 inhibition - 0.6992 69.92%
CYP2C19 inhibition - 0.6293 62.93%
CYP2D6 inhibition - 0.8718 87.18%
CYP1A2 inhibition - 0.8017 80.17%
CYP2C8 inhibition + 0.6176 61.76%
CYP inhibitory promiscuity + 0.7867 78.67%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6197 61.97%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9131 91.31%
Skin irritation - 0.8471 84.71%
Skin corrosion - 0.9552 95.52%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8398 83.98%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.8757 87.57%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.8665 86.65%
Acute Oral Toxicity (c) III 0.6687 66.87%
Estrogen receptor binding + 0.8012 80.12%
Androgen receptor binding + 0.5752 57.52%
Thyroid receptor binding + 0.5870 58.70%
Glucocorticoid receptor binding + 0.6749 67.49%
Aromatase binding + 0.5783 57.83%
PPAR gamma + 0.6700 67.00%
Honey bee toxicity - 0.8057 80.57%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity + 0.9390 93.90%

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 98.76% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.50% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.40% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.34% 86.33%
CHEMBL2581 P07339 Cathepsin D 93.23% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.72% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.65% 95.89%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 90.97% 97.31%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.36% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.96% 97.09%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 87.66% 85.49%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 87.08% 89.44%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.80% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.04% 97.14%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.01% 97.36%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.64% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.17% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.31% 95.89%
CHEMBL4208 P20618 Proteasome component C5 82.15% 90.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.79% 92.94%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.68% 86.92%
CHEMBL3401 O75469 Pregnane X receptor 80.45% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.15% 96.00%

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.
Parsonsia alboflavescens

Cross-Links

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PubChem 14309776
LOTUS LTS0139482
wikiData Q105134151