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Methyl 2-acetyloxy-2-[3,15,22-triacetyloxy-5-(furan-3-yl)-16-hydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-19-yl]acetate

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 d4f0104b-a593-4444-bf88-4f5682d08d3c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name methyl 2-acetyloxy-2-[3,15,22-triacetyloxy-5-(furan-3-yl)-16-hydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-19-yl]acetate
SMILES (Canonical) CC(=O)OC1CC23C4(C(C5(CC4(C(C5OC(=O)C)(C6C2(C7=CC(=O)OC(C17C)C8=COC=C8)OC(O6)(O3)C)OC(=O)C)O)C)C(C(=O)OC)OC(=O)C)C
SMILES (Isomeric) CC(=O)OC1CC23C4(C(C5(CC4(C(C5OC(=O)C)(C6C2(C7=CC(=O)OC(C17C)C8=COC=C8)OC(O6)(O3)C)OC(=O)C)O)C)C(C(=O)OC)OC(=O)C)C
InChI InChI=1S/C37H42O17/c1-16(38)47-22-13-35-32(7)25(24(27(43)45-9)48-17(2)39)30(5)15-34(32,44)37(51-19(4)41,28(30)49-18(3)40)29-36(35,54-33(8,52-29)53-35)21-12-23(42)50-26(31(21,22)6)20-10-11-46-14-20/h10-12,14,22,24-26,28-29,44H,13,15H2,1-9H3
InChI Key CKITUUDKMFQONB-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H42O17
Molecular Weight 758.70 g/mol
Exact Mass 758.24219987 g/mol
Topological Polar Surface Area (TPSA) 219.00 Ų
XlogP 0.40
Atomic LogP (AlogP) 1.87
H-Bond Acceptor 17
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 2-acetyloxy-2-[3,15,22-triacetyloxy-5-(furan-3-yl)-16-hydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-19-yl]acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9909 99.09%
Caco-2 - 0.8342 83.42%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7124 71.24%
OATP2B1 inhibitior + 0.5664 56.64%
OATP1B1 inhibitior + 0.7156 71.56%
OATP1B3 inhibitior - 0.2464 24.64%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9782 97.82%
P-glycoprotein inhibitior + 0.8274 82.74%
P-glycoprotein substrate + 0.7211 72.11%
CYP3A4 substrate + 0.7345 73.45%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8761 87.61%
CYP3A4 inhibition + 0.7178 71.78%
CYP2C9 inhibition - 0.8289 82.89%
CYP2C19 inhibition - 0.8355 83.55%
CYP2D6 inhibition - 0.9125 91.25%
CYP1A2 inhibition - 0.7979 79.79%
CYP2C8 inhibition + 0.7669 76.69%
CYP inhibitory promiscuity - 0.7777 77.77%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Danger 0.4742 47.42%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.8867 88.67%
Skin irritation - 0.6425 64.25%
Skin corrosion - 0.9254 92.54%
Ames mutagenesis + 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7073 70.73%
Micronuclear - 0.5000 50.00%
Hepatotoxicity + 0.5427 54.27%
skin sensitisation - 0.8361 83.61%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7214 72.14%
Acute Oral Toxicity (c) I 0.5618 56.18%
Estrogen receptor binding + 0.7803 78.03%
Androgen receptor binding + 0.7796 77.96%
Thyroid receptor binding + 0.6509 65.09%
Glucocorticoid receptor binding + 0.7647 76.47%
Aromatase binding + 0.6851 68.51%
PPAR gamma + 0.7746 77.46%
Honey bee toxicity - 0.6661 66.61%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9854 98.54%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.83% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 99.61% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.93% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.71% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.43% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.85% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.74% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.01% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.67% 97.09%
CHEMBL2581 P07339 Cathepsin D 87.48% 98.95%
CHEMBL3038469 P24941 CDK2/Cyclin A 86.91% 91.38%
CHEMBL340 P08684 Cytochrome P450 3A4 84.22% 91.19%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.90% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.32% 86.33%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 81.43% 92.29%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.40% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.29% 95.56%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.23% 91.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.14% 100.00%

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.
Xylocarpus granatum

Cross-Links

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PubChem 72779400
LOTUS LTS0182143
wikiData Q104401223