PlantaeDB Logo
Login Sign-up

Achyrodimer E

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 43c5af7e-12bd-4fc8-9eff-0f5b5cad12d8
Taxonomy Phenylpropanoids and polyketides > Kavalactones
IUPAC Name (1R,6S,7S,8S)-5-methoxy-8-(4-methoxy-6-oxopyran-2-yl)-7-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-[(E)-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]-2-oxabicyclo[4.2.0]oct-4-en-3-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H44O18/c1-51-22-13-24(55-27(43)14-22)31-29(19-5-9-21(10-6-19)54-39-37(50)35(48)33(46)26(17-42)57-39)30-23(52-2)15-28(44)58-40(30,31)12-11-18-3-7-20(8-4-18)53-38-36(49)34(47)32(45)25(16-41)56-38/h3-15,25-26,29-39,41-42,45-50H,16-17H2,1-2H3/b12-11+/t25-,26-,29+,30-,31-,32-,33-,34+,35+,36-,37-,38-,39-,40-/m1/s1
InChI Key QSUGKMAXQFCARZ-SCOSRVKCSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C40H44O18
Molecular Weight 812.80 g/mol
Exact Mass 812.25276455 g/mol
Topological Polar Surface Area (TPSA) 270.00 Ų
XlogP -0.30
Atomic LogP (AlogP) -0.96
H-Bond Acceptor 18
H-Bond Donor 8
Rotatable Bonds 12

Synonyms

Top
(1S,6R,7S,8S)-2-methoxy-7-(4-methoxy-6-oxopyran-2-yl)-8-(4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)-6-((E)-2-(4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)ethenyl)-5-oxabicyclo(4.2.0)oct-2-en-4-one
(1S,6R,7S,8S)-2-methoxy-7-(4-methoxy-6-oxopyran-2-yl)-8-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-6-[(E)-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]-5-oxabicyclo[4.2.0]oct-2-en-4-one
RefChem:109227
851345-28-3
CHEMBL526382

2D Structure

Top
2D Structure of Achyrodimer E

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5705 57.05%
Caco-2 - 0.8737 87.37%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6605 66.05%
OATP2B1 inhibitior - 0.5727 57.27%
OATP1B1 inhibitior + 0.8589 85.89%
OATP1B3 inhibitior + 0.9655 96.55%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8617 86.17%
P-glycoprotein inhibitior + 0.7230 72.30%
P-glycoprotein substrate - 0.5899 58.99%
CYP3A4 substrate + 0.6695 66.95%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8690 86.90%
CYP3A4 inhibition - 0.8861 88.61%
CYP2C9 inhibition - 0.8633 86.33%
CYP2C19 inhibition - 0.8302 83.02%
CYP2D6 inhibition - 0.9346 93.46%
CYP1A2 inhibition - 0.9015 90.15%
CYP2C8 inhibition + 0.6758 67.58%
CYP inhibitory promiscuity - 0.7829 78.29%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5675 56.75%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9063 90.63%
Skin irritation - 0.8076 80.76%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis - 0.5353 53.53%
Human Ether-a-go-go-Related Gene inhibition + 0.8939 89.39%
Micronuclear + 0.6333 63.33%
Hepatotoxicity - 0.7321 73.21%
skin sensitisation - 0.8555 85.55%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.6154 61.54%
Acute Oral Toxicity (c) III 0.5554 55.54%
Estrogen receptor binding + 0.7980 79.80%
Androgen receptor binding + 0.7646 76.46%
Thyroid receptor binding + 0.5701 57.01%
Glucocorticoid receptor binding + 0.6388 63.88%
Aromatase binding + 0.5243 52.43%
PPAR gamma + 0.7025 70.25%
Honey bee toxicity - 0.7397 73.97%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.8972 89.72%

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 99.71% 91.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 97.54% 96.00%
CHEMBL226 P30542 Adenosine A1 receptor 95.95% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.07% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.78% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.61% 86.33%
CHEMBL2581 P07339 Cathepsin D 92.54% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.39% 95.56%
CHEMBL4208 P20618 Proteasome component C5 90.78% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.42% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.81% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 86.98% 94.73%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.67% 97.36%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.67% 91.07%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.53% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.07% 94.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.04% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.17% 92.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.55% 99.17%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.53% 97.28%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.00% 86.92%
CHEMBL4040 P28482 MAP kinase ERK2 80.26% 83.82%

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.
Achyrocline bogotensis

Cross-Links

Top
PubChem 11400179
NPASS NPC220282
LOTUS LTS0085581
wikiData Q105227374