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Methyl 6,8-dimethoxy-2-(4-methoxyphenyl)-4-[4-[[2-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enoyl]amino]butylcarbamoyl]-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-2-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 5b556fc1-e19d-42d7-a539-6bda0f7e2b9e
Taxonomy Phenylpropanoids and polyketides > Stilbenes > Stilbene glycosides
IUPAC Name methyl 6,8-dimethoxy-2-(4-methoxyphenyl)-4-[4-[[2-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enoyl]amino]butylcarbamoyl]-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-2-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H52N2O15/c1-24(17-20-58-41-38(50)37(49)35(47)31(23-46)59-41)39(51)44-18-9-10-19-45-40(52)33-34(25-11-7-6-8-12-25)43(42(53)57-5,26-13-15-27(54-2)16-14-26)60-30-22-28(55-3)21-29(56-4)32(30)36(33)48/h6-8,11-17,21-22,31,33-35,37-38,41,46-47,49-50H,9-10,18-20,23H2,1-5H3,(H,44,51)(H,45,52)
InChI Key MGBXEJCVVOOFHS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H52N2O15
Molecular Weight 836.90 g/mol
Exact Mass 836.33676896 g/mol
Topological Polar Surface Area (TPSA) 238.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 1.53
H-Bond Acceptor 15
H-Bond Donor 6
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 6,8-dimethoxy-2-(4-methoxyphenyl)-4-[4-[[2-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enoyl]amino]butylcarbamoyl]-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-2-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5760 57.60%
Caco-2 - 0.8520 85.20%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.4892 48.92%
OATP2B1 inhibitior + 0.5732 57.32%
OATP1B1 inhibitior + 0.8245 82.45%
OATP1B3 inhibitior + 0.9334 93.34%
MATE1 inhibitior - 0.8512 85.12%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9844 98.44%
P-glycoprotein inhibitior + 0.7908 79.08%
P-glycoprotein substrate + 0.6472 64.72%
CYP3A4 substrate + 0.7181 71.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8734 87.34%
CYP3A4 inhibition - 0.7517 75.17%
CYP2C9 inhibition - 0.7869 78.69%
CYP2C19 inhibition - 0.8244 82.44%
CYP2D6 inhibition - 0.8972 89.72%
CYP1A2 inhibition - 0.8177 81.77%
CYP2C8 inhibition + 0.8126 81.26%
CYP inhibitory promiscuity - 0.8755 87.55%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6234 62.34%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.9116 91.16%
Skin irritation - 0.7611 76.11%
Skin corrosion - 0.9301 93.01%
Ames mutagenesis - 0.5170 51.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7428 74.28%
Micronuclear + 0.7000 70.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8573 85.73%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6217 62.17%
Acute Oral Toxicity (c) III 0.6111 61.11%
Estrogen receptor binding + 0.8124 81.24%
Androgen receptor binding + 0.7734 77.34%
Thyroid receptor binding + 0.6030 60.30%
Glucocorticoid receptor binding + 0.7226 72.26%
Aromatase binding + 0.6120 61.20%
PPAR gamma + 0.7477 74.77%
Honey bee toxicity - 0.7339 73.39%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8751 87.51%

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 99.90% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.95% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.67% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.00% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.17% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.03% 86.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 93.54% 95.50%
CHEMBL4208 P20618 Proteasome component C5 92.31% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.18% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.21% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.33% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.43% 91.07%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 87.40% 85.49%
CHEMBL340 P08684 Cytochrome P450 3A4 86.41% 91.19%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 85.27% 89.44%
CHEMBL3401 O75469 Pregnane X receptor 84.75% 94.73%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.17% 93.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.03% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.73% 95.89%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.63% 94.08%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.89% 97.14%
CHEMBL5028 O14672 ADAM10 81.83% 97.50%

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.
Aglaia spectabilis

Cross-Links

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PubChem 85352450
LOTUS LTS0252677
wikiData Q105163188