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(4-Acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-[(4-amino-3-methyl-4-oxobutanoyl)amino]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 d4684c17-8649-4df3-a17f-5434ac046ad1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name (4-acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-[(4-amino-3-methyl-4-oxobutanoyl)amino]benzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H53N3O11/c1-7-41-17-35(18-51-33(45)21-10-8-9-11-24(21)40-27(43)14-19(2)32(39)44)13-12-26(49-5)37-23-15-22-25(48-4)16-36(46,28(23)29(22)52-20(3)42)38(47,34(37)41)31(50-6)30(35)37/h8-11,19,22-23,25-26,28-31,34,46-47H,7,12-18H2,1-6H3,(H2,39,44)(H,40,43)
InChI Key OEFKUSIJCWDSAC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H53N3O11
Molecular Weight 727.80 g/mol
Exact Mass 727.36800952 g/mol
Topological Polar Surface Area (TPSA) 196.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 1.50
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4-Acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-[(4-amino-3-methyl-4-oxobutanoyl)amino]benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5573 55.73%
Caco-2 - 0.8493 84.93%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.4093 40.93%
OATP2B1 inhibitior - 0.7175 71.75%
OATP1B1 inhibitior + 0.8586 85.86%
OATP1B3 inhibitior + 0.9349 93.49%
MATE1 inhibitior - 0.8046 80.46%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9600 96.00%
P-glycoprotein inhibitior + 0.7662 76.62%
P-glycoprotein substrate + 0.8077 80.77%
CYP3A4 substrate + 0.7408 74.08%
CYP2C9 substrate - 0.6024 60.24%
CYP2D6 substrate - 0.8131 81.31%
CYP3A4 inhibition - 0.7030 70.30%
CYP2C9 inhibition - 0.8824 88.24%
CYP2C19 inhibition - 0.8991 89.91%
CYP2D6 inhibition - 0.8545 85.45%
CYP1A2 inhibition - 0.9068 90.68%
CYP2C8 inhibition + 0.8195 81.95%
CYP inhibitory promiscuity - 0.9549 95.49%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6216 62.16%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9195 91.95%
Skin irritation - 0.7756 77.56%
Skin corrosion - 0.9366 93.66%
Ames mutagenesis - 0.6740 67.40%
Human Ether-a-go-go-Related Gene inhibition - 0.3703 37.03%
Micronuclear + 0.8000 80.00%
Hepatotoxicity - 0.6242 62.42%
skin sensitisation - 0.8783 87.83%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.5859 58.59%
Acute Oral Toxicity (c) III 0.5823 58.23%
Estrogen receptor binding + 0.8360 83.60%
Androgen receptor binding + 0.7764 77.64%
Thyroid receptor binding + 0.5502 55.02%
Glucocorticoid receptor binding + 0.7478 74.78%
Aromatase binding + 0.7109 71.09%
PPAR gamma + 0.7600 76.00%
Honey bee toxicity - 0.6774 67.74%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.8821 88.21%

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 99.75% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.87% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 95.78% 90.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.75% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.85% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.74% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.87% 91.11%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 91.29% 89.62%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.21% 97.21%
CHEMBL2581 P07339 Cathepsin D 91.02% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 90.62% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.28% 97.14%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.01% 85.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.07% 93.00%
CHEMBL2996 Q05655 Protein kinase C delta 87.53% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.52% 86.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.74% 93.03%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 86.48% 96.67%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.20% 99.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.94% 96.47%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.08% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.13% 95.56%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 82.45% 88.42%
CHEMBL226 P30542 Adenosine A1 receptor 82.31% 95.93%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.10% 94.00%
CHEMBL5028 O14672 ADAM10 82.00% 97.50%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 81.68% 92.67%
CHEMBL2535 P11166 Glucose transporter 81.42% 98.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.69% 91.07%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.37% 96.95%

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.
Delphinium umbrosum

Cross-Links

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PubChem 162899219
LOTUS LTS0167354
wikiData Q105190229