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(18,19,21,22,24-Pentaacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl)methyl furan-2-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 ee21f786-c6ca-4833-8756-d48722077b13
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name (18,19,21,22,24-pentaacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl)methyl furan-2-carboxylate
SMILES (Canonical) CC1C(C(=O)OC2C(C(C3(C(C(C4C(C3(C2(C)O)OC4(COC(=O)C5=C1C=CN=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C6=CC=CO6)OC(=O)C)OC(=O)C)C
SMILES (Isomeric) CC1C(C(=O)OC2C(C(C3(C(C(C4C(C3(C2(C)O)OC4(COC(=O)C5=C1C=CN=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C6=CC=CO6)OC(=O)C)OC(=O)C)C
InChI InChI=1S/C41H47NO19/c1-18-19(2)35(48)60-32-30(56-21(4)44)34(59-24(7)47)40(17-54-37(50)27-11-10-14-52-27)33(58-23(6)46)29(55-20(3)43)28-31(57-22(5)45)41(40,39(32,9)51)61-38(28,8)16-53-36(49)26-15-42-13-12-25(18)26/h10-15,18-19,28-34,51H,16-17H2,1-9H3
InChI Key KQXBVFVORGQCER-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H47NO19
Molecular Weight 857.80 g/mol
Exact Mass 857.27422827 g/mol
Topological Polar Surface Area (TPSA) 266.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 1.92
H-Bond Acceptor 20
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (18,19,21,22,24-Pentaacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl)methyl furan-2-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7910 79.10%
Caco-2 - 0.8495 84.95%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6287 62.87%
OATP2B1 inhibitior - 0.5740 57.40%
OATP1B1 inhibitior + 0.8290 82.90%
OATP1B3 inhibitior + 0.9121 91.21%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9667 96.67%
P-glycoprotein inhibitior + 0.8235 82.35%
P-glycoprotein substrate + 0.6917 69.17%
CYP3A4 substrate + 0.7202 72.02%
CYP2C9 substrate - 0.6014 60.14%
CYP2D6 substrate - 0.8857 88.57%
CYP3A4 inhibition - 0.6630 66.30%
CYP2C9 inhibition - 0.6627 66.27%
CYP2C19 inhibition - 0.6084 60.84%
CYP2D6 inhibition - 0.9345 93.45%
CYP1A2 inhibition - 0.6322 63.22%
CYP2C8 inhibition + 0.7978 79.78%
CYP inhibitory promiscuity - 0.5124 51.24%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4836 48.36%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9004 90.04%
Skin irritation - 0.8418 84.18%
Skin corrosion - 0.9463 94.63%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6800 68.00%
Micronuclear + 0.5100 51.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8430 84.30%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.6810 68.10%
Acute Oral Toxicity (c) III 0.4243 42.43%
Estrogen receptor binding + 0.7912 79.12%
Androgen receptor binding + 0.7420 74.20%
Thyroid receptor binding + 0.6476 64.76%
Glucocorticoid receptor binding + 0.7539 75.39%
Aromatase binding + 0.6323 63.23%
PPAR gamma + 0.7526 75.26%
Honey bee toxicity - 0.7162 71.62%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5550 55.50%
Fish aquatic toxicity + 0.8173 81.73%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.33% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.82% 85.14%
CHEMBL2996 Q05655 Protein kinase C delta 97.77% 97.79%
CHEMBL2581 P07339 Cathepsin D 97.20% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.89% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.50% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 93.11% 90.17%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 92.36% 91.24%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.11% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.11% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.64% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 90.38% 91.49%
CHEMBL255 P29275 Adenosine A2b receptor 89.69% 98.59%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.51% 96.77%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.95% 97.28%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.72% 91.07%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.56% 94.45%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.46% 96.00%
CHEMBL262 P49841 Glycogen synthase kinase-3 beta 83.94% 95.72%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.40% 99.23%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 82.74% 94.42%
CHEMBL5028 O14672 ADAM10 81.47% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.75% 89.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.19% 96.90%

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.
There are no matching plants.

Cross-Links

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PubChem 75051777
LOTUS LTS0018150
wikiData Q105144857