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2-[3-hydroxy-3,7,9,11-tetramethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-1,5,7,11-tetraenyl]-5,6-dimethoxy-3-methyl-1H-pyridin-4-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 ea63b71f-9fa9-42a1-899a-3fc110dd6b2d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name 2-[3-hydroxy-3,7,9,11-tetramethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-1,5,7,11-tetraenyl]-5,6-dimethoxy-3-methyl-1H-pyridin-4-one
SMILES (Canonical) CC=C(C)C(C(C)C=C(C)C=CCC(C)(C=CC1=C(C(=O)C(=C(N1)OC)OC)C)O)OC2C(C(C(C(O2)CO)O)O)O
SMILES (Isomeric) CC=C(C)C(C(C)C=C(C)C=CCC(C)(C=CC1=C(C(=O)C(=C(N1)OC)OC)C)O)OC2C(C(C(C(O2)CO)O)O)O
InChI InChI=1S/C31H47NO10/c1-9-18(3)27(42-30-26(37)25(36)24(35)22(16-33)41-30)19(4)15-17(2)11-10-13-31(6,38)14-12-21-20(5)23(34)28(39-7)29(32-21)40-8/h9-12,14-15,19,22,24-27,30,33,35-38H,13,16H2,1-8H3,(H,32,34)
InChI Key FXKCPQKAYSQRGI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H47NO10
Molecular Weight 593.70 g/mol
Exact Mass 593.31999670 g/mol
Topological Polar Surface Area (TPSA) 167.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.14
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 13

Synonyms

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2-(3-hydroxy-3,7,9,11-tetramethyl-10-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxytrideca-1,5,7,11-tetraenyl)-5,6-dimethoxy-3-methyl-1H-pyridin-4-one
2-[3-hydroxy-3,7,9,11-tetramethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-1,5,7,11-tetraenyl]-5,6-dimethoxy-3-methyl-1H-pyridin-4-one
RefChem:922280
125591-38-0
CHEBI:219102

2D Structure

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2D Structure of 2-[3-hydroxy-3,7,9,11-tetramethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-1,5,7,11-tetraenyl]-5,6-dimethoxy-3-methyl-1H-pyridin-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5000 50.00%
Caco-2 - 0.8374 83.74%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.4601 46.01%
OATP2B1 inhibitior - 0.7142 71.42%
OATP1B1 inhibitior + 0.8455 84.55%
OATP1B3 inhibitior + 0.9371 93.71%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9213 92.13%
P-glycoprotein inhibitior + 0.7098 70.98%
P-glycoprotein substrate - 0.5063 50.63%
CYP3A4 substrate + 0.6852 68.52%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8520 85.20%
CYP3A4 inhibition - 0.9541 95.41%
CYP2C9 inhibition - 0.8221 82.21%
CYP2C19 inhibition - 0.8424 84.24%
CYP2D6 inhibition - 0.9127 91.27%
CYP1A2 inhibition - 0.6305 63.05%
CYP2C8 inhibition + 0.6134 61.34%
CYP inhibitory promiscuity - 0.7552 75.52%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5965 59.65%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9285 92.85%
Skin irritation - 0.7951 79.51%
Skin corrosion - 0.9397 93.97%
Ames mutagenesis - 0.5337 53.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7031 70.31%
Micronuclear + 0.7000 70.00%
Hepatotoxicity - 0.6321 63.21%
skin sensitisation - 0.8166 81.66%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7218 72.18%
Acute Oral Toxicity (c) III 0.6381 63.81%
Estrogen receptor binding + 0.8001 80.01%
Androgen receptor binding + 0.6122 61.22%
Thyroid receptor binding + 0.6432 64.32%
Glucocorticoid receptor binding + 0.7200 72.00%
Aromatase binding + 0.6373 63.73%
PPAR gamma + 0.7241 72.41%
Honey bee toxicity - 0.6854 68.54%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity - 0.5875 58.75%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.39% 85.14%
CHEMBL2581 P07339 Cathepsin D 96.44% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.98% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 95.46% 94.75%
CHEMBL3401 O75469 Pregnane X receptor 92.94% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.89% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.29% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.95% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.06% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.49% 89.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.48% 89.34%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.91% 96.47%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.72% 86.92%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.62% 99.23%
CHEMBL2535 P11166 Glucose transporter 87.18% 98.75%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.82% 96.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 86.72% 90.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.75% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.62% 93.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.33% 91.07%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.77% 95.89%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 83.55% 92.68%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.90% 90.08%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.39% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.83% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.27% 86.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139587489
LOTUS LTS0064261
wikiData Q77567368