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CID 182899

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 b2ac7a40-0439-449e-83f1-5de018b5d7d2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name [19,22,23-triacetyloxy-21-(acetyloxymethyl)-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-20-yl] benzoate
SMILES (Canonical) CC1CCC2=C(C=CC=N2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4O)O3)(C)O)OC1=O)OC(=O)C)OC(=O)C6=CC=CC=C6)COC(=O)C)OC(=O)C)OC(=O)C)C
SMILES (Isomeric) CC1CCC2=C(C=CC=N2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4O)O3)(C)O)OC1=O)OC(=O)C)OC(=O)C6=CC=CC=C6)COC(=O)C)OC(=O)C)OC(=O)C)C
InChI InChI=1S/C41H47NO17/c1-20-15-16-27-26(14-11-17-42-27)37(50)53-18-38(6)28-29(54-22(3)44)33(56-24(5)46)40(19-52-21(2)43)34(58-36(49)25-12-9-8-10-13-25)30(55-23(4)45)32(57-35(20)48)39(7,51)41(40,59-38)31(28)47/h8-14,17,20,28-34,47,51H,15-16,18-19H2,1-7H3
InChI Key ZJRDCQWLAILQHR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H47NO17
Molecular Weight 825.80 g/mol
Exact Mass 825.28439903 g/mol
Topological Polar Surface Area (TPSA) 247.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 1.59
H-Bond Acceptor 18
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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128397-42-2
[19,22,23-triacetyloxy-21-(acetyloxymethyl)-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-20-yl] benzoate
NSC638943
Evonimine, 8-(acetyloxy)-O1-benzoyl-O1,O6-dideacetyl-8-deoxo-, (8alpha)-
128397-44-4
FT-0775383
Evonimine, 8-(acetyloxy)-O1-benzoyl-O1,O2-dideacetyl-8-deoxo-, (8alpha)-
19,22,23-Tris(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0~1,21~.0~3,24~.0~7,12~]hexacosa-7,9,11-trien-20-yl benzoate

2D Structure

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2D Structure of CID 182899

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6913 69.13%
Caco-2 - 0.8458 84.58%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5117 51.17%
OATP2B1 inhibitior - 0.5814 58.14%
OATP1B1 inhibitior + 0.8453 84.53%
OATP1B3 inhibitior + 0.9308 93.08%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9825 98.25%
P-glycoprotein inhibitior + 0.8411 84.11%
P-glycoprotein substrate + 0.7090 70.90%
CYP3A4 substrate + 0.7161 71.61%
CYP2C9 substrate - 0.8030 80.30%
CYP2D6 substrate - 0.8777 87.77%
CYP3A4 inhibition - 0.9018 90.18%
CYP2C9 inhibition - 0.8012 80.12%
CYP2C19 inhibition - 0.7928 79.28%
CYP2D6 inhibition - 0.9423 94.23%
CYP1A2 inhibition - 0.7435 74.35%
CYP2C8 inhibition + 0.7848 78.48%
CYP inhibitory promiscuity - 0.6452 64.52%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5477 54.77%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9057 90.57%
Skin irritation - 0.8038 80.38%
Skin corrosion - 0.9369 93.69%
Ames mutagenesis - 0.6870 68.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7214 72.14%
Micronuclear - 0.5900 59.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8818 88.18%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.6999 69.99%
Acute Oral Toxicity (c) III 0.5555 55.55%
Estrogen receptor binding + 0.7818 78.18%
Androgen receptor binding + 0.7481 74.81%
Thyroid receptor binding + 0.6212 62.12%
Glucocorticoid receptor binding + 0.7144 71.44%
Aromatase binding + 0.6125 61.25%
PPAR gamma + 0.7637 76.37%
Honey bee toxicity - 0.7337 73.37%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.7879 78.79%

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
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.13% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.60% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 97.56% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.24% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.18% 98.95%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 95.63% 81.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.18% 99.23%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.18% 82.69%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.76% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 90.62% 90.17%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 88.11% 87.67%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.65% 89.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 86.57% 96.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.20% 95.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.20% 93.00%
CHEMBL5028 O14672 ADAM10 84.94% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.94% 95.56%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 84.54% 83.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.95% 97.25%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.92% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.78% 95.89%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.68% 94.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.39% 100.00%
CHEMBL2535 P11166 Glucose transporter 82.37% 98.75%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.98% 96.67%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.99% 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 japonicus

Cross-Links

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PubChem 182899
LOTUS LTS0210949
wikiData Q105378081