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[17-Acetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-12-(2-methylbut-2-enoyloxy)-4-oxo-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] benzoate

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 36570168-e41b-4e10-9c10-5ef3edccdd74
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [17-acetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-12-(2-methylbut-2-enoyloxy)-4-oxo-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] benzoate
SMILES (Canonical) CC=C(C)C(=O)OC1C2C3C(CO2)(C(CC(C3(C4C1(C5=C(C(CC5OC(=O)C4)C6=COC=C6)C)C)C)OC(=O)C7=CC=CC=C7)OC(=O)C)C
SMILES (Isomeric) CC=C(C)C(=O)OC1C2C3C(CO2)(C(CC(C3(C4C1(C5=C(C(CC5OC(=O)C4)C6=COC=C6)C)C)C)OC(=O)C7=CC=CC=C7)OC(=O)C)C
InChI InChI=1S/C40H46O10/c1-8-21(2)36(43)50-35-33-34-38(5,20-46-33)29(47-23(4)41)18-30(49-37(44)24-12-10-9-11-13-24)39(34,6)28-17-31(42)48-27-16-26(25-14-15-45-19-25)22(3)32(27)40(28,35)7/h8-15,19,26-30,33-35H,16-18,20H2,1-7H3
InChI Key XAZZMXXFVRTLFW-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C40H46O10
Molecular Weight 686.80 g/mol
Exact Mass 686.30909766 g/mol
Topological Polar Surface Area (TPSA) 128.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 6.50
H-Bond Acceptor 10
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [17-Acetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-12-(2-methylbut-2-enoyloxy)-4-oxo-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9959 99.59%
Caco-2 - 0.7914 79.14%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7845 78.45%
OATP2B1 inhibitior - 0.8526 85.26%
OATP1B1 inhibitior + 0.7315 73.15%
OATP1B3 inhibitior + 0.8465 84.65%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.9039 90.39%
P-glycoprotein substrate + 0.6196 61.96%
CYP3A4 substrate + 0.7190 71.90%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8953 89.53%
CYP3A4 inhibition + 0.5417 54.17%
CYP2C9 inhibition - 0.7577 75.77%
CYP2C19 inhibition - 0.8110 81.10%
CYP2D6 inhibition - 0.9517 95.17%
CYP1A2 inhibition - 0.8217 82.17%
CYP2C8 inhibition + 0.8646 86.46%
CYP inhibitory promiscuity - 0.6432 64.32%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4621 46.21%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.8993 89.93%
Skin irritation - 0.7002 70.02%
Skin corrosion - 0.9474 94.74%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8358 83.58%
Micronuclear - 0.5026 50.26%
Hepatotoxicity + 0.6728 67.28%
skin sensitisation - 0.8337 83.37%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity + 0.6305 63.05%
Acute Oral Toxicity (c) I 0.3357 33.57%
Estrogen receptor binding + 0.8184 81.84%
Androgen receptor binding + 0.7248 72.48%
Thyroid receptor binding + 0.6055 60.55%
Glucocorticoid receptor binding + 0.8277 82.77%
Aromatase binding + 0.6415 64.15%
PPAR gamma + 0.7988 79.88%
Honey bee toxicity - 0.6624 66.24%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.25% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 98.06% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.75% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.25% 98.95%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 95.17% 93.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 95.03% 81.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.82% 99.23%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 94.68% 87.67%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 93.11% 95.50%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 92.91% 83.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.71% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.21% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.04% 97.09%
CHEMBL4302 P08183 P-glycoprotein 1 89.29% 92.98%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.05% 97.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.12% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.72% 99.17%
CHEMBL5028 O14672 ADAM10 81.67% 97.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.47% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.27% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 81.12% 94.73%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.61% 97.36%

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 72960013
LOTUS LTS0142780
wikiData Q105154602