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(11-Ethyl-8,9-dihydroxy-4,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-[(4-methoxy-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 d0d42f22-8c6c-4077-a1ae-3eaeb16bd2d1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name (11-ethyl-8,9-dihydroxy-4,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-[(4-methoxy-3-methyl-4-oxobutanoyl)amino]benzoate
SMILES (Canonical) CCN1CC2(CCC(C34C2C(C(C31)(C5(CCC6CC4C5C6OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CC(C)C(=O)OC
SMILES (Isomeric) CCN1CC2(CCC(C34C2C(C(C31)(C5(CCC6CC4C5C6OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CC(C)C(=O)OC
InChI InChI=1S/C37H52N2O10/c1-7-39-18-34(19-49-32(42)22-10-8-9-11-24(22)38-26(40)16-20(2)31(41)48-6)14-13-25(45-3)36-23-17-21-12-15-35(43,27(23)28(21)46-4)37(44,33(36)39)30(47-5)29(34)36/h8-11,20-21,23,25,27-30,33,43-44H,7,12-19H2,1-6H3,(H,38,40)
InChI Key PQUGXRLCDABVSU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H52N2O10
Molecular Weight 684.80 g/mol
Exact Mass 684.36219586 g/mol
Topological Polar Surface Area (TPSA) 153.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 2.65
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (11-Ethyl-8,9-dihydroxy-4,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-[(4-methoxy-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 + 0.5763 57.63%
Caco-2 - 0.8350 83.50%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5274 52.74%
OATP2B1 inhibitior - 0.8574 85.74%
OATP1B1 inhibitior + 0.8609 86.09%
OATP1B3 inhibitior + 0.9314 93.14%
MATE1 inhibitior - 0.8046 80.46%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9863 98.63%
P-glycoprotein inhibitior + 0.7821 78.21%
P-glycoprotein substrate + 0.7718 77.18%
CYP3A4 substrate + 0.7266 72.66%
CYP2C9 substrate - 0.5968 59.68%
CYP2D6 substrate - 0.8080 80.80%
CYP3A4 inhibition - 0.7493 74.93%
CYP2C9 inhibition - 0.8710 87.10%
CYP2C19 inhibition - 0.9050 90.50%
CYP2D6 inhibition - 0.8652 86.52%
CYP1A2 inhibition - 0.9138 91.38%
CYP2C8 inhibition + 0.8371 83.71%
CYP inhibitory promiscuity - 0.9341 93.41%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6416 64.16%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9253 92.53%
Skin irritation - 0.7783 77.83%
Skin corrosion - 0.9381 93.81%
Ames mutagenesis - 0.5670 56.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8336 83.36%
Micronuclear + 0.8000 80.00%
Hepatotoxicity - 0.6599 65.99%
skin sensitisation - 0.8851 88.51%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.6240 62.40%
Acute Oral Toxicity (c) III 0.5997 59.97%
Estrogen receptor binding + 0.8297 82.97%
Androgen receptor binding + 0.7887 78.87%
Thyroid receptor binding + 0.5517 55.17%
Glucocorticoid receptor binding + 0.7523 75.23%
Aromatase binding + 0.6973 69.73%
PPAR gamma + 0.7399 73.99%
Honey bee toxicity - 0.7564 75.64%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9143 91.43%

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 99.17% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.61% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.69% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.05% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.73% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.43% 97.14%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 89.26% 89.62%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.11% 82.69%
CHEMBL2581 P07339 Cathepsin D 89.07% 98.95%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.84% 93.03%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 88.40% 92.67%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.09% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 87.90% 91.19%
CHEMBL226 P30542 Adenosine A1 receptor 87.72% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.60% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.49% 95.89%
CHEMBL5028 O14672 ADAM10 84.28% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.24% 92.62%
CHEMBL2535 P11166 Glucose transporter 83.89% 98.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.55% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.88% 94.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.70% 96.67%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 82.65% 91.65%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.06% 93.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.57% 96.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.34% 95.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.23% 97.21%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.86% 91.07%

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 cuneatum

Cross-Links

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PubChem 162927475
LOTUS LTS0266039
wikiData Q105213465