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[(1R,4R,5R,15R,16S,17S,18S,19S,20S,21R,22R,23R,24R)-17,18,21-triacetyloxy-19-(acetyloxymethyl)-20-benzoyloxy-22,23-dihydroxy-4,5,15,22-tetramethyl-3,12-dioxo-2,13-dioxa-7-azatetracyclo[14.5.3.06,11.019,23]tetracosa-6(11),7,9-trien-24-yl] benzoate

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 aaad912a-faf6-401d-9baf-f8a6ac758619
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
IUPAC Name [(1R,4R,5R,15R,16S,17S,18S,19S,20S,21R,22R,23R,24R)-17,18,21-triacetyloxy-19-(acetyloxymethyl)-20-benzoyloxy-22,23-dihydroxy-4,5,15,22-tetramethyl-3,12-dioxo-2,13-dioxa-7-azatetracyclo[14.5.3.06,11.019,23]tetracosa-6(11),7,9-trien-24-yl] benzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H53NO18/c1-24-22-60-45(57)33-20-15-21-49-35(33)25(2)26(3)42(54)66-39-37(63-29(6)52)41(67-44(56)32-18-13-10-14-19-32)47(23-61-27(4)50)40(64-30(7)53)36(62-28(5)51)34(24)38(48(47,59)46(39,8)58)65-43(55)31-16-11-9-12-17-31/h9-21,24-26,34,36-41,58-59H,22-23H2,1-8H3/t24-,25+,26+,34-,36-,37-,38+,39+,40+,41+,46+,47-,48+/m0/s1
InChI Key CNEGYLDTSPSHMG-XCZVMJKRSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C48H53NO18
Molecular Weight 931.90 g/mol
Exact Mass 931.32626384 g/mol
Topological Polar Surface Area (TPSA) 264.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 3.46
H-Bond Acceptor 19
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,4R,5R,15R,16S,17S,18S,19S,20S,21R,22R,23R,24R)-17,18,21-triacetyloxy-19-(acetyloxymethyl)-20-benzoyloxy-22,23-dihydroxy-4,5,15,22-tetramethyl-3,12-dioxo-2,13-dioxa-7-azatetracyclo[14.5.3.06,11.019,23]tetracosa-6(11),7,9-trien-24-yl] benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6054 60.54%
Caco-2 - 0.8517 85.17%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.4808 48.08%
OATP2B1 inhibitior - 0.5780 57.80%
OATP1B1 inhibitior + 0.8605 86.05%
OATP1B3 inhibitior + 0.9161 91.61%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9864 98.64%
P-glycoprotein inhibitior + 0.8462 84.62%
P-glycoprotein substrate + 0.6956 69.56%
CYP3A4 substrate + 0.7051 70.51%
CYP2C9 substrate - 0.6016 60.16%
CYP2D6 substrate - 0.8971 89.71%
CYP3A4 inhibition - 0.8670 86.70%
CYP2C9 inhibition - 0.8174 81.74%
CYP2C19 inhibition - 0.7829 78.29%
CYP2D6 inhibition - 0.9413 94.13%
CYP1A2 inhibition + 0.5394 53.94%
CYP2C8 inhibition + 0.7136 71.36%
CYP inhibitory promiscuity - 0.8304 83.04%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5924 59.24%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9043 90.43%
Skin irritation - 0.8309 83.09%
Skin corrosion - 0.9525 95.25%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7523 75.23%
Micronuclear - 0.5100 51.00%
Hepatotoxicity + 0.5400 54.00%
skin sensitisation - 0.8858 88.58%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.5689 56.89%
Acute Oral Toxicity (c) III 0.6145 61.45%
Estrogen receptor binding + 0.7999 79.99%
Androgen receptor binding + 0.7555 75.55%
Thyroid receptor binding + 0.6519 65.19%
Glucocorticoid receptor binding + 0.7419 74.19%
Aromatase binding + 0.5995 59.95%
PPAR gamma + 0.7516 75.16%
Honey bee toxicity - 0.7713 77.13%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9280 92.80%

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
CHEMBL1951 P21397 Monoamine oxidase A 98.77% 91.49%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.13% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.03% 86.33%
CHEMBL2581 P07339 Cathepsin D 96.96% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 96.16% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.65% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.27% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.44% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.64% 97.25%
CHEMBL2039 P27338 Monoamine oxidase B 87.62% 92.51%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.58% 94.80%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.49% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.14% 94.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.95% 93.10%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 84.82% 81.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.20% 95.56%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 84.19% 94.42%
CHEMBL3891 P07384 Calpain 1 83.38% 93.04%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.21% 83.00%
CHEMBL5028 O14672 ADAM10 83.08% 97.50%
CHEMBL4208 P20618 Proteasome component C5 83.00% 90.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 82.82% 96.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.56% 96.00%

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.
Euonymus verrucosoides

Cross-Links

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PubChem 163103689
LOTUS LTS0169349
wikiData Q105102870