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Methyl 23-acetyloxy-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-25-(3-phenylprop-2-enoyloxy)-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.18,15.01,5.06,18.07,16.010,14.022,26]heptacos-12-ene-4-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 a6289acc-e6f9-4618-853b-99d9542f7230
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name methyl 23-acetyloxy-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-25-(3-phenylprop-2-enoyloxy)-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.18,15.01,5.06,18.07,16.010,14.022,26]heptacos-12-ene-4-carboxylate
SMILES (Canonical) CC(=O)OC1CC(C23COC(C2C4(C(C5C3C1(CO5)C)OC6(C4(C7CC6C8(C=COC8O7)O)O)C)C)(C(=O)OC)OC)OC(=O)C=CC9=CC=CC=C9
SMILES (Isomeric) CC(=O)OC1CC(C23COC(C2C4(C(C5C3C1(CO5)C)OC6(C4(C7CC6C8(C=COC8O7)O)O)C)C)(C(=O)OC)OC)OC(=O)C=CC9=CC=CC=C9
InChI InChI=1S/C39H46O14/c1-20(40)50-23-17-24(51-26(41)13-12-21-10-8-7-9-11-21)36-19-49-38(46-6,31(42)45-5)30(36)34(3)29(27-28(36)33(23,2)18-48-27)53-35(4)22-16-25(39(34,35)44)52-32-37(22,43)14-15-47-32/h7-15,22-25,27-30,32,43-44H,16-19H2,1-6H3
InChI Key DXADLTAZYMMMNI-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C39H46O14
Molecular Weight 738.80 g/mol
Exact Mass 738.28875614 g/mol
Topological Polar Surface Area (TPSA) 175.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 2.05
H-Bond Acceptor 14
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 23-acetyloxy-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-25-(3-phenylprop-2-enoyloxy)-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.18,15.01,5.06,18.07,16.010,14.022,26]heptacos-12-ene-4-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9303 93.03%
Caco-2 - 0.8449 84.49%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7159 71.59%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8159 81.59%
OATP1B3 inhibitior + 0.8932 89.32%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9920 99.20%
P-glycoprotein inhibitior + 0.7743 77.43%
P-glycoprotein substrate + 0.7338 73.38%
CYP3A4 substrate + 0.7353 73.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8849 88.49%
CYP3A4 inhibition - 0.8034 80.34%
CYP2C9 inhibition - 0.8878 88.78%
CYP2C19 inhibition - 0.8537 85.37%
CYP2D6 inhibition - 0.9505 95.05%
CYP1A2 inhibition - 0.8764 87.64%
CYP2C8 inhibition + 0.8450 84.50%
CYP inhibitory promiscuity - 0.9189 91.89%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5237 52.37%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9125 91.25%
Skin irritation - 0.7495 74.95%
Skin corrosion - 0.9445 94.45%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7286 72.86%
Micronuclear - 0.6300 63.00%
Hepatotoxicity - 0.6402 64.02%
skin sensitisation - 0.8754 87.54%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.5868 58.68%
Acute Oral Toxicity (c) I 0.6125 61.25%
Estrogen receptor binding + 0.7888 78.88%
Androgen receptor binding + 0.7712 77.12%
Thyroid receptor binding + 0.6128 61.28%
Glucocorticoid receptor binding + 0.7113 71.13%
Aromatase binding + 0.6746 67.46%
PPAR gamma + 0.7663 76.63%
Honey bee toxicity - 0.7765 77.65%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.9882 98.82%

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 98.93% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.67% 86.33%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 96.24% 94.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.04% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.22% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.98% 96.00%
CHEMBL5028 O14672 ADAM10 90.97% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 90.70% 91.19%
CHEMBL221 P23219 Cyclooxygenase-1 89.18% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.01% 85.14%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.86% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.22% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.88% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.67% 94.45%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.06% 94.62%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.05% 92.62%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.82% 97.28%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.27% 97.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.69% 95.50%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.41% 89.67%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.10% 93.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.62% 89.50%

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.
Melia azedarach

Cross-Links

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PubChem 85111767
LOTUS LTS0183578
wikiData Q104990882