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[15-Acetyloxy-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-12-propan-2-yl-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] 2-methylbut-2-enoate

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 71062af0-c422-4068-b5cb-143c51d0a497
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [15-acetyloxy-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-12-propan-2-yl-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] 2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1C2(CC3(C1(C4C56C7=CC(=O)OC(C7(CCC5(C3(C2CC(=O)OC)C)OC(O4)(O6)C(C)C)C)C8=COC=C8)OC(=O)C)O)C
SMILES (Isomeric) CC=C(C)C(=O)OC1C2(CC3(C1(C4C56C7=CC(=O)OC(C7(CCC5(C3(C2CC(=O)OC)C)OC(O4)(O6)C(C)C)C)C8=COC=C8)OC(=O)C)O)C
InChI InChI=1S/C38H46O13/c1-10-20(4)28(42)47-29-32(7)18-34(43)33(8,23(32)15-25(40)44-9)35-13-12-31(6)24(16-26(41)46-27(31)22-11-14-45-17-22)36(35)30(37(29,34)48-21(5)39)49-38(50-35,51-36)19(2)3/h10-11,14,16-17,19,23,27,29-30,43H,12-13,15,18H2,1-9H3
InChI Key HVBVLFPWEDYRDF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H46O13
Molecular Weight 710.80 g/mol
Exact Mass 710.29384152 g/mol
Topological Polar Surface Area (TPSA) 166.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 4.37
H-Bond Acceptor 13
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 [15-Acetyloxy-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-12-propan-2-yl-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] 2-methylbut-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9886 98.86%
Caco-2 - 0.8174 81.74%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8195 81.95%
OATP2B1 inhibitior - 0.5747 57.47%
OATP1B1 inhibitior - 0.3535 35.35%
OATP1B3 inhibitior - 0.3049 30.49%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9945 99.45%
P-glycoprotein inhibitior + 0.8273 82.73%
P-glycoprotein substrate + 0.7614 76.14%
CYP3A4 substrate + 0.7320 73.20%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8867 88.67%
CYP3A4 inhibition + 0.8610 86.10%
CYP2C9 inhibition - 0.7699 76.99%
CYP2C19 inhibition - 0.8225 82.25%
CYP2D6 inhibition - 0.9020 90.20%
CYP1A2 inhibition - 0.7891 78.91%
CYP2C8 inhibition + 0.7507 75.07%
CYP inhibitory promiscuity - 0.7330 73.30%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4329 43.29%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.8904 89.04%
Skin irritation - 0.6136 61.36%
Skin corrosion - 0.9268 92.68%
Ames mutagenesis - 0.5940 59.40%
Human Ether-a-go-go-Related Gene inhibition + 0.8053 80.53%
Micronuclear - 0.6100 61.00%
Hepatotoxicity + 0.5524 55.24%
skin sensitisation - 0.8587 85.87%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7062 70.62%
Acute Oral Toxicity (c) I 0.6466 64.66%
Estrogen receptor binding + 0.7733 77.33%
Androgen receptor binding + 0.7815 78.15%
Thyroid receptor binding + 0.6464 64.64%
Glucocorticoid receptor binding + 0.7889 78.89%
Aromatase binding + 0.7273 72.73%
PPAR gamma + 0.7641 76.41%
Honey bee toxicity - 0.6875 68.75%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9937 99.37%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.03% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.94% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.53% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.55% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.44% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.64% 97.25%
CHEMBL3038469 P24941 CDK2/Cyclin A 91.52% 91.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.12% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.93% 99.23%
CHEMBL2581 P07339 Cathepsin D 89.21% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.21% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.07% 96.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 87.66% 95.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.91% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.06% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.65% 100.00%
CHEMBL4208 P20618 Proteasome component C5 85.63% 90.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.80% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.64% 92.88%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.61% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.24% 91.07%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.49% 91.24%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.43% 89.67%
CHEMBL5028 O14672 ADAM10 81.30% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.05% 86.33%

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.
Swietenia mahogani

Cross-Links

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PubChem 73020251
LOTUS LTS0111162
wikiData Q105034183