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Glucopiericidinol A3

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 c892ec11-d0f4-4377-a369-17853856c026
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name 2,3-dimethoxy-5-methyl-6-[(9R,10R)-3,7,9,11-tetramethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxytrideca-2,5,7,11-tetraenyl]-1H-pyridin-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H57NO14/c1-9-20(4)33(21(5)15-19(3)12-10-11-18(2)13-14-23-22(6)26(40)34(47-7)35(38-23)48-8)52-37-32(46)30(44)28(42)25(51-37)17-49-36-31(45)29(43)27(41)24(16-39)50-36/h9-10,12-13,15,21,24-25,27-33,36-37,39,41-46H,11,14,16-17H2,1-8H3,(H,38,40)/t21-,24-,25-,27+,28-,29+,30+,31-,32-,33+,36+,37+/m1/s1
InChI Key ONDJAWAPNLRFQC-KJUBBQSVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H57NO14
Molecular Weight 739.80 g/mol
Exact Mass 739.37790549 g/mol
Topological Polar Surface Area (TPSA) 226.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 0.69
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 16

Synonyms

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2,3-dimethoxy-5-methyl-6-[(9R,10R)-3,7,9,11-tetramethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxytrideca-2,5,7,11-tetraenyl]-1H-pyridin-4-one
2,3-dimethoxy-5-methyl-6-((9R,10R)-3,7,9,11-tetramethyl-10-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl)oxytrideca-2,5,7,11-tetraenyl)-1H-pyridin-4-one
RefChem:143619
CHEBI:226795

2D Structure

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2D Structure of Glucopiericidinol A3

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6399 63.99%
Caco-2 - 0.8591 85.91%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.4374 43.74%
OATP2B1 inhibitior - 0.7177 71.77%
OATP1B1 inhibitior + 0.8310 83.10%
OATP1B3 inhibitior + 0.9351 93.51%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9494 94.94%
P-glycoprotein inhibitior + 0.7313 73.13%
P-glycoprotein substrate + 0.5432 54.32%
CYP3A4 substrate + 0.6888 68.88%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8470 84.70%
CYP3A4 inhibition - 0.8206 82.06%
CYP2C9 inhibition - 0.8376 83.76%
CYP2C19 inhibition - 0.8294 82.94%
CYP2D6 inhibition - 0.8777 87.77%
CYP1A2 inhibition - 0.7380 73.80%
CYP2C8 inhibition + 0.5968 59.68%
CYP inhibitory promiscuity - 0.8640 86.40%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6119 61.19%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9154 91.54%
Skin irritation - 0.7841 78.41%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis + 0.5163 51.63%
Human Ether-a-go-go-Related Gene inhibition + 0.7042 70.42%
Micronuclear + 0.6400 64.00%
Hepatotoxicity - 0.6696 66.96%
skin sensitisation - 0.8393 83.93%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6635 66.35%
Acute Oral Toxicity (c) III 0.6682 66.82%
Estrogen receptor binding + 0.8116 81.16%
Androgen receptor binding + 0.6216 62.16%
Thyroid receptor binding + 0.5751 57.51%
Glucocorticoid receptor binding + 0.7173 71.73%
Aromatase binding + 0.6466 64.66%
PPAR gamma + 0.7425 74.25%
Honey bee toxicity - 0.7055 70.55%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7600 76.00%
Fish aquatic toxicity - 0.3733 37.33%

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
CHEMBL1937 Q92769 Histone deacetylase 2 98.02% 94.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.21% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.07% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.37% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 93.46% 94.73%
CHEMBL2535 P11166 Glucose transporter 92.93% 98.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.98% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.69% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.61% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.95% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.41% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.63% 96.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.24% 90.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.18% 89.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.11% 96.47%
CHEMBL4302 P08183 P-glycoprotein 1 84.77% 92.98%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.84% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.24% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.88% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.91% 91.07%
CHEMBL4581 P52732 Kinesin-like protein 1 81.48% 93.18%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.75% 86.92%
CHEMBL220 P22303 Acetylcholinesterase 80.42% 94.45%

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 139589534
LOTUS LTS0040195
wikiData Q105194602