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methyl 2-acetyloxy-2-[13-(2-hydroxy-5-oxo-2H-furan-4-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-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 a04334ea-dd62-43b1-9602-af03a98f9806
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name methyl 2-acetyloxy-2-[13-(2-hydroxy-5-oxo-2H-furan-4-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
SMILES (Canonical) CC(=O)OC(C1C(C(=O)CC2C1(C3CCC4(C(OC(=O)CC4(C3=C)O2)C5=CC(OC5=O)O)C)C)(C)C)C(=O)OC
SMILES (Isomeric) CC(=O)OC(C1C(C(=O)CC2C1(C3CCC4(C(OC(=O)CC4(C3=C)O2)C5=CC(OC5=O)O)C)C)(C)C)C(=O)OC
InChI InChI=1S/C29H36O11/c1-13-16-8-9-27(5)23(15-10-19(32)39-24(15)34)38-20(33)12-29(13,27)40-18-11-17(31)26(3,4)22(28(16,18)6)21(25(35)36-7)37-14(2)30/h10,16,18-19,21-23,32H,1,8-9,11-12H2,2-7H3
InChI Key YNGKZQFTPBSWLG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H36O11
Molecular Weight 560.60 g/mol
Exact Mass 560.22576196 g/mol
Topological Polar Surface Area (TPSA) 152.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 1.94
H-Bond Acceptor 11
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 2-acetyloxy-2-[13-(2-hydroxy-5-oxo-2H-furan-4-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-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 + 0.9792 97.92%
Caco-2 - 0.7891 78.91%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7898 78.98%
OATP2B1 inhibitior - 0.7154 71.54%
OATP1B1 inhibitior - 0.3784 37.84%
OATP1B3 inhibitior - 0.5326 53.26%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.6970 69.70%
P-glycoprotein inhibitior + 0.7921 79.21%
P-glycoprotein substrate + 0.6270 62.70%
CYP3A4 substrate + 0.7191 71.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8888 88.88%
CYP3A4 inhibition + 0.5790 57.90%
CYP2C9 inhibition - 0.8607 86.07%
CYP2C19 inhibition - 0.8771 87.71%
CYP2D6 inhibition - 0.9474 94.74%
CYP1A2 inhibition - 0.8152 81.52%
CYP2C8 inhibition + 0.5885 58.85%
CYP inhibitory promiscuity - 0.9239 92.39%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5164 51.64%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.8926 89.26%
Skin irritation - 0.5937 59.37%
Skin corrosion - 0.9041 90.41%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5588 55.88%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8192 81.92%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.5519 55.19%
Acute Oral Toxicity (c) I 0.5775 57.75%
Estrogen receptor binding + 0.7586 75.86%
Androgen receptor binding + 0.7430 74.30%
Thyroid receptor binding + 0.5498 54.98%
Glucocorticoid receptor binding + 0.7664 76.64%
Aromatase binding + 0.6818 68.18%
PPAR gamma + 0.7069 70.69%
Honey bee toxicity - 0.6378 63.78%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9912 99.12%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.44% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.16% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.64% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.47% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.44% 86.33%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 88.81% 95.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.64% 92.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.13% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.78% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.93% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.45% 99.23%
CHEMBL5028 O14672 ADAM10 84.20% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.66% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.44% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.98% 93.03%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.65% 91.07%
CHEMBL2996 Q05655 Protein kinase C delta 82.48% 97.79%
CHEMBL340 P08684 Cytochrome P450 3A4 82.03% 91.19%
CHEMBL204 P00734 Thrombin 81.05% 96.01%
CHEMBL221 P23219 Cyclooxygenase-1 80.28% 90.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 73158860
LOTUS LTS0203143
wikiData Q105350918