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[11,16-Diacetyloxy-13-(furan-3-yl)-10-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-4-(2-methylbutanoyloxy)-9,15-dioxospiro[2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecane-17,2'-oxirane]-5-yl] pyridine-3-carboxylate

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 5971c7fa-9f23-431f-bc79-308c57f69580
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name [11,16-diacetyloxy-13-(furan-3-yl)-10-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-4-(2-methylbutanoyloxy)-9,15-dioxospiro[2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecane-17,2'-oxirane]-5-yl] pyridine-3-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H49NO17/c1-10-20(2)32(47)57-27-29(59-33(48)23-12-11-14-43-17-23)37(5,6)25(16-26(46)52-9)38(7)30(27)60-42-31(55-21(3)44)34(49)58-28(24-13-15-53-18-24)39(42,8)36(56-22(4)45)41(51,35(38)50)40(42)19-54-40/h11-15,17-18,20,25,27-31,36,51H,10,16,19H2,1-9H3
InChI Key ZMVBPXKNBMDURO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H49NO17
Molecular Weight 839.80 g/mol
Exact Mass 839.30004909 g/mol
Topological Polar Surface Area (TPSA) 243.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 2.77
H-Bond Acceptor 18
H-Bond Donor 1
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [11,16-Diacetyloxy-13-(furan-3-yl)-10-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-4-(2-methylbutanoyloxy)-9,15-dioxospiro[2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecane-17,2'-oxirane]-5-yl] pyridine-3-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9546 95.46%
Caco-2 - 0.8454 84.54%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6263 62.63%
OATP2B1 inhibitior - 0.7208 72.08%
OATP1B1 inhibitior - 0.3189 31.89%
OATP1B3 inhibitior + 0.8413 84.13%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9938 99.38%
P-glycoprotein inhibitior + 0.8186 81.86%
P-glycoprotein substrate + 0.7741 77.41%
CYP3A4 substrate + 0.7247 72.47%
CYP2C9 substrate + 0.5919 59.19%
CYP2D6 substrate - 0.8671 86.71%
CYP3A4 inhibition + 0.7372 73.72%
CYP2C9 inhibition - 0.6251 62.51%
CYP2C19 inhibition - 0.6616 66.16%
CYP2D6 inhibition - 0.9274 92.74%
CYP1A2 inhibition - 0.7458 74.58%
CYP2C8 inhibition + 0.8544 85.44%
CYP inhibitory promiscuity - 0.5587 55.87%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5509 55.09%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9033 90.33%
Skin irritation - 0.8008 80.08%
Skin corrosion - 0.9342 93.42%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4493 44.93%
Micronuclear - 0.5000 50.00%
Hepatotoxicity + 0.5849 58.49%
skin sensitisation - 0.8461 84.61%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6467 64.67%
Acute Oral Toxicity (c) III 0.4533 45.33%
Estrogen receptor binding + 0.7760 77.60%
Androgen receptor binding + 0.7698 76.98%
Thyroid receptor binding + 0.6467 64.67%
Glucocorticoid receptor binding + 0.7755 77.55%
Aromatase binding + 0.6347 63.47%
PPAR gamma + 0.7685 76.85%
Honey bee toxicity - 0.6841 68.41%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6800 68.00%
Fish aquatic toxicity + 0.9241 92.41%

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 99.50% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.60% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 97.80% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.60% 94.45%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 96.47% 98.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.88% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 93.65% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.18% 99.23%
CHEMBL2581 P07339 Cathepsin D 92.76% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.71% 94.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.50% 89.34%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.56% 86.33%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 89.17% 95.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.78% 91.07%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.84% 92.88%
CHEMBL3437 Q16853 Amine oxidase, copper containing 86.71% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.66% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.50% 92.62%
CHEMBL2535 P11166 Glucose transporter 85.77% 98.75%
CHEMBL2094128 P24941 Cyclin-dependent kinase 2/cyclin A 84.55% 97.25%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.51% 95.71%
CHEMBL202 P00374 Dihydrofolate reductase 84.01% 89.92%
CHEMBL5028 O14672 ADAM10 83.58% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.43% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.98% 91.24%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.57% 96.00%
CHEMBL4208 P20618 Proteasome component C5 82.51% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.01% 97.09%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 80.12% 89.44%

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.
Ekebergia capensis

Cross-Links

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PubChem 162871322
LOTUS LTS0062832
wikiData Q105379739