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[18,19,22,24-Tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-21-yl] 2-acetyloxy-2-methylpropanoate

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 10467bee-5f6b-4689-995b-22b647dcbb09
Taxonomy Alkaloids and derivatives
IUPAC Name [18,19,22,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-21-yl] 2-acetyloxy-2-methylpropanoate
SMILES (Canonical) CC1C(C(=O)OC2C(C(C3(C(C(C4C(C3(C2(C)O)OC4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C(C)(C)OC(=O)C)COC(=O)C)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=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C(C)(C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
InChI InChI=1S/C42H53NO20/c1-18-19(2)35(50)60-32-30(57-22(5)46)34(59-24(7)48)41(17-54-20(3)44)33(61-37(52)38(9,10)62-25(8)49)29(56-21(4)45)27-31(58-23(6)47)42(41,40(32,12)53)63-39(27,11)16-55-36(51)26-14-13-15-43-28(18)26/h13-15,18-19,27,29-34,53H,16-17H2,1-12H3
InChI Key IMTNQTDZOGWHGC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H53NO20
Molecular Weight 891.90 g/mol
Exact Mass 891.31609308 g/mol
Topological Polar Surface Area (TPSA) 279.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 1.36
H-Bond Acceptor 21
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [18,19,22,24-Tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-21-yl] 2-acetyloxy-2-methylpropanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8883 88.83%
Caco-2 - 0.8492 84.92%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.5770 57.70%
OATP2B1 inhibitior - 0.7117 71.17%
OATP1B1 inhibitior + 0.8401 84.01%
OATP1B3 inhibitior + 0.9020 90.20%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9772 97.72%
P-glycoprotein inhibitior + 0.8167 81.67%
P-glycoprotein substrate + 0.7706 77.06%
CYP3A4 substrate + 0.7281 72.81%
CYP2C9 substrate - 0.6071 60.71%
CYP2D6 substrate - 0.8896 88.96%
CYP3A4 inhibition - 0.7834 78.34%
CYP2C9 inhibition - 0.7354 73.54%
CYP2C19 inhibition - 0.6609 66.09%
CYP2D6 inhibition - 0.9280 92.80%
CYP1A2 inhibition - 0.6280 62.80%
CYP2C8 inhibition + 0.7054 70.54%
CYP inhibitory promiscuity - 0.6843 68.43%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5133 51.33%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9022 90.22%
Skin irritation - 0.8179 81.79%
Skin corrosion - 0.9389 93.89%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3603 36.03%
Micronuclear - 0.5900 59.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8326 83.26%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.8653 86.53%
Acute Oral Toxicity (c) III 0.5216 52.16%
Estrogen receptor binding + 0.7762 77.62%
Androgen receptor binding + 0.7501 75.01%
Thyroid receptor binding + 0.6372 63.72%
Glucocorticoid receptor binding + 0.7594 75.94%
Aromatase binding + 0.6717 67.17%
PPAR gamma + 0.7782 77.82%
Honey bee toxicity - 0.7164 71.64%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.8523 85.23%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.42% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.86% 85.14%
CHEMBL2581 P07339 Cathepsin D 98.85% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 98.77% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.80% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.19% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.00% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.66% 82.69%
CHEMBL2039 P27338 Monoamine oxidase B 94.55% 92.51%
CHEMBL2996 Q05655 Protein kinase C delta 93.02% 97.79%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.10% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.37% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.02% 95.56%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.62% 95.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.53% 99.23%
CHEMBL5028 O14672 ADAM10 83.99% 97.50%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.84% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.53% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.32% 95.89%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 83.31% 94.42%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.01% 96.67%
CHEMBL3401 O75469 Pregnane X receptor 82.77% 94.73%
CHEMBL4662 P28074 Proteasome Macropain subunit MB1 82.65% 93.85%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 82.58% 96.39%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.27% 96.90%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.40% 89.34%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.15% 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.
Catha edulis

Cross-Links

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PubChem 101258259
LOTUS LTS0059056
wikiData Q104247173