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Dimethyl 23-acetyloxy-7,14-dihydroxy-4-methoxy-6,16-dimethyl-25-(2-methylbut-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-4,22-dicarboxylate

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 4e0ab441-6287-4b90-9ecc-4333b70c7135
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name dimethyl 23-acetyloxy-7,14-dihydroxy-4-methoxy-6,16-dimethyl-25-(2-methylbut-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-4,22-dicarboxylate
SMILES (Canonical) CC=C(C)C(=O)OC1CC(C2(COC3C2C14COC(C4C5(C3OC6(C5(C7CC6C8(C=COC8O7)O)O)C)C)(C(=O)OC)OC)C(=O)OC)OC(=O)C
SMILES (Isomeric) CC=C(C)C(=O)OC1CC(C2(COC3C2C14COC(C4C5(C3OC6(C5(C7CC6C8(C=COC8O7)O)O)C)C)(C(=O)OC)OC)C(=O)OC)OC(=O)C
InChI InChI=1S/C36H46O16/c1-9-16(2)25(38)50-19-13-20(49-17(3)37)33(27(39)43-6)14-47-22-23(33)32(19)15-48-35(45-8,28(40)44-7)26(32)30(4)24(22)52-31(5)18-12-21(36(30,31)42)51-29-34(18,41)10-11-46-29/h9-11,18-24,26,29,41-42H,12-15H2,1-8H3
InChI Key IRLZLBSKSFBHPL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H46O16
Molecular Weight 734.70 g/mol
Exact Mass 734.27858538 g/mol
Topological Polar Surface Area (TPSA) 201.00 Ų
XlogP -0.10
Atomic LogP (AlogP) 0.45
H-Bond Acceptor 16
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 Dimethyl 23-acetyloxy-7,14-dihydroxy-4-methoxy-6,16-dimethyl-25-(2-methylbut-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-4,22-dicarboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9369 93.69%
Caco-2 - 0.8329 83.29%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7759 77.59%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8238 82.38%
OATP1B3 inhibitior + 0.9482 94.82%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9889 98.89%
P-glycoprotein inhibitior + 0.7702 77.02%
P-glycoprotein substrate + 0.7295 72.95%
CYP3A4 substrate + 0.7361 73.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8969 89.69%
CYP3A4 inhibition - 0.9028 90.28%
CYP2C9 inhibition - 0.9063 90.63%
CYP2C19 inhibition - 0.8815 88.15%
CYP2D6 inhibition - 0.9521 95.21%
CYP1A2 inhibition - 0.8903 89.03%
CYP2C8 inhibition + 0.7632 76.32%
CYP inhibitory promiscuity - 0.9219 92.19%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5577 55.77%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9067 90.67%
Skin irritation - 0.6811 68.11%
Skin corrosion - 0.9395 93.95%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4403 44.03%
Micronuclear - 0.6300 63.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8493 84.93%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.6652 66.52%
Acute Oral Toxicity (c) I 0.5904 59.04%
Estrogen receptor binding + 0.7930 79.30%
Androgen receptor binding + 0.7592 75.92%
Thyroid receptor binding + 0.5582 55.82%
Glucocorticoid receptor binding + 0.7225 72.25%
Aromatase binding + 0.7207 72.07%
PPAR gamma + 0.7477 74.77%
Honey bee toxicity - 0.8330 83.30%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9619 96.19%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.99% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.49% 91.11%
CHEMBL284 P27487 Dipeptidyl peptidase IV 94.72% 95.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.31% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 92.19% 91.19%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.65% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.92% 89.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.72% 89.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.43% 91.07%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.53% 86.33%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 85.48% 96.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.28% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.08% 92.62%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 84.82% 85.30%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 84.73% 97.47%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.09% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.90% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.68% 100.00%
CHEMBL4302 P08183 P-glycoprotein 1 82.87% 92.98%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.54% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.48% 99.17%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.43% 89.34%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.43% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.43% 96.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.41% 94.33%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 80.19% 98.99%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.05% 82.69%

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.
Azadirachta indica

Cross-Links

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PubChem 73824953
LOTUS LTS0251119
wikiData Q105118950