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[5,7-Diacetyloxy-10-[3-(furan-3-yl)-5-methoxy-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-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 21f21742-68cc-4c35-a8b8-6999998e6c80
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [5,7-diacetyloxy-10-[3-(furan-3-yl)-5-methoxy-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] benzoate
SMILES (Canonical) CC1=C(C(CC1C2=COC=C2)OC)C3(C(C4(C(CC(C5(C4C(C3OC(=O)C6=CC=CC=C6)OC5)C)OC(=O)C)OC(=O)C)C)CC(=O)OC)C
SMILES (Isomeric) CC1=C(C(CC1C2=COC=C2)OC)C3(C(C4(C(CC(C5(C4C(C3OC(=O)C6=CC=CC=C6)OC5)C)OC(=O)C)OC(=O)C)C)CC(=O)OC)C
InChI InChI=1S/C39H48O11/c1-21-26(25-14-15-46-19-25)16-27(44-7)32(21)39(6)28(17-31(42)45-8)38(5)30(49-23(3)41)18-29(48-22(2)40)37(4)20-47-33(34(37)38)35(39)50-36(43)24-12-10-9-11-13-24/h9-15,19,26-30,33-35H,16-18,20H2,1-8H3
InChI Key NWIXOXPDUYMPIX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H48O11
Molecular Weight 692.80 g/mol
Exact Mass 692.31966234 g/mol
Topological Polar Surface Area (TPSA) 137.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 5.82
H-Bond Acceptor 11
H-Bond Donor 0
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5,7-Diacetyloxy-10-[3-(furan-3-yl)-5-methoxy-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-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 + 0.9941 99.41%
Caco-2 - 0.7832 78.32%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7752 77.52%
OATP2B1 inhibitior - 0.7154 71.54%
OATP1B1 inhibitior + 0.6997 69.97%
OATP1B3 inhibitior + 0.8814 88.14%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9971 99.71%
P-glycoprotein inhibitior + 0.8936 89.36%
P-glycoprotein substrate + 0.7267 72.67%
CYP3A4 substrate + 0.7172 71.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8670 86.70%
CYP3A4 inhibition + 0.5594 55.94%
CYP2C9 inhibition - 0.7959 79.59%
CYP2C19 inhibition - 0.8235 82.35%
CYP2D6 inhibition - 0.9542 95.42%
CYP1A2 inhibition - 0.8713 87.13%
CYP2C8 inhibition + 0.9060 90.60%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.4882 48.82%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.8925 89.25%
Skin irritation - 0.7509 75.09%
Skin corrosion - 0.9606 96.06%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7702 77.02%
Micronuclear - 0.5026 50.26%
Hepatotoxicity + 0.6228 62.28%
skin sensitisation - 0.8234 82.34%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity + 0.5725 57.25%
Acute Oral Toxicity (c) I 0.5096 50.96%
Estrogen receptor binding + 0.8245 82.45%
Androgen receptor binding + 0.7274 72.74%
Thyroid receptor binding + 0.6309 63.09%
Glucocorticoid receptor binding + 0.8088 80.88%
Aromatase binding + 0.6389 63.89%
PPAR gamma + 0.7895 78.95%
Honey bee toxicity - 0.6837 68.37%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5100 51.00%
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
CHEMBL221 P23219 Cyclooxygenase-1 97.79% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.54% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.13% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.12% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.68% 96.09%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 96.67% 87.67%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 96.62% 81.11%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 94.46% 95.50%
CHEMBL2581 P07339 Cathepsin D 91.26% 98.95%
CHEMBL5028 O14672 ADAM10 90.32% 97.50%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 90.09% 89.44%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.14% 99.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.08% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.66% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.42% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.81% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.39% 92.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.25% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.43% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.33% 91.19%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.34% 93.00%

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 73066442
LOTUS LTS0180953
wikiData Q105186632