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[11-Ethyl-8,18-dihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate

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 4db76e02-69f0-4d9e-83fd-9f8065cd3646
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [11-ethyl-8,18-dihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
SMILES (Canonical) CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C7=CC=C(C=C7)OC)OC)O)O)OC)COC
SMILES (Isomeric) CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C7=CC=C(C=C7)OC)OC)O)O)OC)COC
InChI InChI=1S/C32H45NO8/c1-6-33-15-30(16-37-2)12-11-22(40-5)32-20-13-19-21(39-4)14-31(36,24(28(32)33)25(34)27(30)32)23(20)26(19)41-29(35)17-7-9-18(38-3)10-8-17/h7-10,19-28,34,36H,6,11-16H2,1-5H3
InChI Key UMENAUZJFSIIHX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H45NO8
Molecular Weight 571.70 g/mol
Exact Mass 571.31451739 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 2.38
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [11-Ethyl-8,18-dihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7768 77.68%
Caco-2 - 0.7823 78.23%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Lysosomes 0.5413 54.13%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8908 89.08%
OATP1B3 inhibitior + 0.9452 94.52%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6599 65.99%
BSEP inhibitior + 0.9103 91.03%
P-glycoprotein inhibitior + 0.6572 65.72%
P-glycoprotein substrate + 0.7227 72.27%
CYP3A4 substrate + 0.7266 72.66%
CYP2C9 substrate - 0.8137 81.37%
CYP2D6 substrate - 0.6566 65.66%
CYP3A4 inhibition - 0.8554 85.54%
CYP2C9 inhibition - 0.8964 89.64%
CYP2C19 inhibition - 0.8447 84.47%
CYP2D6 inhibition - 0.8547 85.47%
CYP1A2 inhibition - 0.8850 88.50%
CYP2C8 inhibition + 0.7479 74.79%
CYP inhibitory promiscuity - 0.8551 85.51%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6115 61.15%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9165 91.65%
Skin irritation - 0.7863 78.63%
Skin corrosion - 0.9434 94.34%
Ames mutagenesis - 0.6970 69.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7878 78.78%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.5595 55.95%
skin sensitisation - 0.8620 86.20%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.8438 84.38%
Acute Oral Toxicity (c) III 0.3772 37.72%
Estrogen receptor binding + 0.8428 84.28%
Androgen receptor binding + 0.7294 72.94%
Thyroid receptor binding + 0.5777 57.77%
Glucocorticoid receptor binding - 0.4868 48.68%
Aromatase binding + 0.6790 67.90%
PPAR gamma + 0.7011 70.11%
Honey bee toxicity - 0.8184 81.84%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.7895 78.95%

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 99.67% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.95% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.92% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.51% 97.25%
CHEMBL4208 P20618 Proteasome component C5 94.78% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.12% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.44% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.65% 92.94%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.79% 91.07%
CHEMBL226 P30542 Adenosine A1 receptor 87.31% 95.93%
CHEMBL2581 P07339 Cathepsin D 87.31% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.98% 96.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.67% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.56% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.46% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 86.00% 91.19%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 84.83% 90.24%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.77% 93.99%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.67% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.60% 85.14%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.50% 94.33%
CHEMBL3820 P35557 Hexokinase type IV 83.36% 91.96%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 83.27% 96.47%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.86% 91.11%
CHEMBL2535 P11166 Glucose transporter 82.16% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.36% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.18% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.65% 97.28%

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.
Aconitum transsectum

Cross-Links

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PubChem 163050487
LOTUS LTS0172819
wikiData Q105275523