PlantaeDB Logo
Login Sign-up

[6-[[5-(2,5-Dimethoxyphenyl)-7,8,20-trihydroxy-19-(hydroxymethyl)-9-methoxy-3,14-dioxo-2,15,18-trioxatetracyclo[15.2.1.04,13.06,11]icosa-6,8,10,12-tetraen-19-yl]oxy]-3,4,5-trihydroxyoxan-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 bb7311ff-849c-4eb0-9505-31c280277d25
Taxonomy Lignans, neolignans and related compounds > Lignan glycosides
IUPAC Name [6-[[5-(2,5-dimethoxyphenyl)-7,8,20-trihydroxy-19-(hydroxymethyl)-9-methoxy-3,14-dioxo-2,15,18-trioxatetracyclo[15.2.1.04,13.06,11]icosa-6,8,10,12-tetraen-19-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H40O19/c1-13(37)49-10-20-26(39)29(42)30(43)34(51-20)54-35(12-36)31-27(40)21(53-35)11-50-32(44)17-7-14-8-19(48-4)25(38)28(41)22(14)23(24(17)33(45)52-31)16-9-15(46-2)5-6-18(16)47-3/h5-9,20-21,23-24,26-27,29-31,34,36,38-43H,10-12H2,1-4H3
InChI Key IZLRSYIJFYFBRU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C35H40O19
Molecular Weight 764.70 g/mol
Exact Mass 764.21637904 g/mol
Topological Polar Surface Area (TPSA) 276.00 Ų
XlogP -1.20
Atomic LogP (AlogP) -1.43
H-Bond Acceptor 19
H-Bond Donor 7
Rotatable Bonds 9

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [6-[[5-(2,5-Dimethoxyphenyl)-7,8,20-trihydroxy-19-(hydroxymethyl)-9-methoxy-3,14-dioxo-2,15,18-trioxatetracyclo[15.2.1.04,13.06,11]icosa-6,8,10,12-tetraen-19-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8050 80.50%
Caco-2 - 0.8796 87.96%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7365 73.65%
OATP2B1 inhibitior - 0.7142 71.42%
OATP1B1 inhibitior + 0.8341 83.41%
OATP1B3 inhibitior + 0.9378 93.78%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9298 92.98%
P-glycoprotein inhibitior + 0.6737 67.37%
P-glycoprotein substrate + 0.6666 66.66%
CYP3A4 substrate + 0.7235 72.35%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8758 87.58%
CYP3A4 inhibition - 0.8885 88.85%
CYP2C9 inhibition - 0.7832 78.32%
CYP2C19 inhibition - 0.7695 76.95%
CYP2D6 inhibition - 0.9229 92.29%
CYP1A2 inhibition - 0.8417 84.17%
CYP2C8 inhibition + 0.7321 73.21%
CYP inhibitory promiscuity - 0.6977 69.77%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6371 63.71%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.9164 91.64%
Skin irritation - 0.7813 78.13%
Skin corrosion - 0.9407 94.07%
Ames mutagenesis + 0.5999 59.99%
Human Ether-a-go-go-Related Gene inhibition + 0.7180 71.80%
Micronuclear + 0.5374 53.74%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.8426 84.26%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.8082 80.82%
Acute Oral Toxicity (c) I 0.3947 39.47%
Estrogen receptor binding + 0.8645 86.45%
Androgen receptor binding + 0.7087 70.87%
Thyroid receptor binding + 0.5328 53.28%
Glucocorticoid receptor binding + 0.7436 74.36%
Aromatase binding + 0.6443 64.43%
PPAR gamma + 0.7544 75.44%
Honey bee toxicity - 0.7049 70.49%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9847 98.47%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.84% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.70% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.98% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.81% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.28% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.11% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.52% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.91% 94.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.59% 97.36%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 92.98% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.77% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.52% 95.89%
CHEMBL2535 P11166 Glucose transporter 91.94% 98.75%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.13% 96.61%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.70% 99.17%
CHEMBL2581 P07339 Cathepsin D 89.98% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.39% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 88.32% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.63% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.42% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 86.22% 94.73%
CHEMBL4208 P20618 Proteasome component C5 86.21% 90.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.39% 86.92%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.32% 94.80%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.15% 99.15%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.67% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.26% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 80.00% 91.19%

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.
Eritrichium splendens

Cross-Links

Top
PubChem 73066538
LOTUS LTS0204302
wikiData Q105123300