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methyl 4-[[6-[cyano-(3-hydroxy-4-methoxyphenyl)methoxy]-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]methyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

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 6890a444-5f45-4e37-9f2e-2729757b8d53
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name methyl 4-[[6-[cyano-(3-hydroxy-4-methoxyphenyl)methoxy]-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]methyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
SMILES (Canonical) COC1=C(C=C(C=C1)C(C#N)OC2C(C(C3C(O2)COC(O3)CC4C(C(OC=C4C(=O)OC)OC5C(C(C(C(O5)CO)O)O)O)C=C)O)O)O
SMILES (Isomeric) COC1=C(C=C(C=C1)C(C#N)OC2C(C(C3C(O2)COC(O3)CC4C(C(OC=C4C(=O)OC)OC5C(C(C(C(O5)CO)O)O)O)C=C)O)O)O
InChI InChI=1S/C32H41NO17/c1-4-14-15(16(29(41)43-3)11-45-30(14)50-32-26(39)24(37)23(36)20(10-34)47-32)8-22-44-12-21-28(49-22)25(38)27(40)31(48-21)46-19(9-33)13-5-6-18(42-2)17(35)7-13/h4-7,11,14-15,19-28,30-32,34-40H,1,8,10,12H2,2-3H3
InChI Key QWMIJIWMXKYKPY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H41NO17
Molecular Weight 711.70 g/mol
Exact Mass 711.23744884 g/mol
Topological Polar Surface Area (TPSA) 266.00 Ų
XlogP -1.40
Atomic LogP (AlogP) -1.79
H-Bond Acceptor 18
H-Bond Donor 7
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 4-[[6-[cyano-(3-hydroxy-4-methoxyphenyl)methoxy]-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]methyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

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 - 0.8803 88.03%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5338 53.38%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8108 81.08%
OATP1B3 inhibitior + 0.9618 96.18%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7345 73.45%
P-glycoprotein inhibitior + 0.6543 65.43%
P-glycoprotein substrate + 0.7201 72.01%
CYP3A4 substrate + 0.7165 71.65%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8378 83.78%
CYP3A4 inhibition - 0.7845 78.45%
CYP2C9 inhibition - 0.8538 85.38%
CYP2C19 inhibition - 0.6989 69.89%
CYP2D6 inhibition - 0.8540 85.40%
CYP1A2 inhibition - 0.7860 78.60%
CYP2C8 inhibition + 0.7522 75.22%
CYP inhibitory promiscuity - 0.6070 60.70%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7261 72.61%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.9138 91.38%
Skin irritation - 0.7973 79.73%
Skin corrosion - 0.9430 94.30%
Ames mutagenesis + 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7192 71.92%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8019 80.19%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.6822 68.22%
Acute Oral Toxicity (c) III 0.5320 53.20%
Estrogen receptor binding + 0.7861 78.61%
Androgen receptor binding + 0.6247 62.47%
Thyroid receptor binding + 0.5153 51.53%
Glucocorticoid receptor binding + 0.6712 67.12%
Aromatase binding + 0.6018 60.18%
PPAR gamma + 0.7040 70.40%
Honey bee toxicity - 0.5847 58.47%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7300 73.00%
Fish aquatic toxicity + 0.8612 86.12%

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 98.55% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.21% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.69% 96.00%
CHEMBL220 P22303 Acetylcholinesterase 94.54% 94.45%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 93.75% 86.92%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.14% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.99% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.43% 99.17%
CHEMBL1951 P21397 Monoamine oxidase A 90.32% 91.49%
CHEMBL2581 P07339 Cathepsin D 88.86% 98.95%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 88.24% 94.80%
CHEMBL3401 O75469 Pregnane X receptor 88.22% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.95% 86.33%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 87.10% 82.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.59% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.41% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.29% 92.62%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.23% 96.61%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.73% 95.89%
CHEMBL5028 O14672 ADAM10 84.33% 97.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.98% 94.45%
CHEMBL2535 P11166 Glucose transporter 83.92% 98.75%
CHEMBL4208 P20618 Proteasome component C5 83.88% 90.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.30% 89.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.06% 95.56%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 82.80% 93.65%
CHEMBL340 P08684 Cytochrome P450 3A4 82.58% 91.19%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.24% 90.24%

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.
Hydrangea macrophylla

Cross-Links

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PubChem 162911033
LOTUS LTS0243349
wikiData Q105229273