PlantaeDB Logo
Login Sign-up

[11-Ethyl-5,8,14-trihydroxy-16,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-6-en-4-yl] 3,4-dimethoxybenzoate

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

Top
Internal ID 6e749793-2d8d-4d70-aea2-b13a5b1de640
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [11-ethyl-5,8,14-trihydroxy-16,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-6-en-4-yl] 3,4-dimethoxybenzoate
SMILES (Canonical) CCN1CC2(C(CC(C34C2C(C(C31)C5(C=CC6(CC4C5C6OC(=O)C7=CC(=C(C=C7)OC)OC)O)O)OC)OC)O)COC
SMILES (Isomeric) CCN1CC2(C(CC(C34C2C(C(C31)C5(C=CC6(CC4C5C6OC(=O)C7=CC(=C(C=C7)OC)OC)O)O)OC)OC)O)COC
InChI InChI=1S/C33H45NO10/c1-7-34-15-30(16-39-2)21(35)13-22(42-5)33-18-14-31(37)10-11-32(38,24(27(33)34)25(43-6)26(30)33)23(18)28(31)44-29(36)17-8-9-19(40-3)20(12-17)41-4/h8-12,18,21-28,35,37-38H,7,13-16H2,1-6H3
InChI Key NJYZKZQUSDVDQW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C33H45NO10
Molecular Weight 615.70 g/mol
Exact Mass 615.30434663 g/mol
Topological Polar Surface Area (TPSA) 136.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 1.27
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [11-Ethyl-5,8,14-trihydroxy-16,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-6-en-4-yl] 3,4-dimethoxybenzoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9342 93.42%
Caco-2 - 0.8173 81.73%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Lysosomes 0.4258 42.58%
OATP2B1 inhibitior - 0.8572 85.72%
OATP1B1 inhibitior + 0.8998 89.98%
OATP1B3 inhibitior + 0.9410 94.10%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9480 94.80%
P-glycoprotein inhibitior + 0.7574 75.74%
P-glycoprotein substrate + 0.7848 78.48%
CYP3A4 substrate + 0.7081 70.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7199 71.99%
CYP3A4 inhibition - 0.8362 83.62%
CYP2C9 inhibition - 0.8718 87.18%
CYP2C19 inhibition - 0.8563 85.63%
CYP2D6 inhibition - 0.8475 84.75%
CYP1A2 inhibition - 0.8684 86.84%
CYP2C8 inhibition + 0.7634 76.34%
CYP inhibitory promiscuity - 0.8562 85.62%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5507 55.07%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9217 92.17%
Skin irritation - 0.7844 78.44%
Skin corrosion - 0.9420 94.20%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6786 67.86%
Micronuclear + 0.5200 52.00%
Hepatotoxicity + 0.6264 62.64%
skin sensitisation - 0.8551 85.51%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.9125 91.25%
Acute Oral Toxicity (c) I 0.4087 40.87%
Estrogen receptor binding + 0.7806 78.06%
Androgen receptor binding + 0.7011 70.11%
Thyroid receptor binding + 0.5635 56.35%
Glucocorticoid receptor binding + 0.6542 65.42%
Aromatase binding + 0.6865 68.65%
PPAR gamma + 0.6999 69.99%
Honey bee toxicity - 0.7902 79.02%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5749 57.49%
Fish aquatic toxicity + 0.9588 95.88%

Targets

Top

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 99.72% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.49% 86.33%
CHEMBL4208 P20618 Proteasome component C5 94.48% 90.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.96% 92.94%
CHEMBL340 P08684 Cytochrome P450 3A4 91.91% 91.19%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.63% 85.14%
CHEMBL2535 P11166 Glucose transporter 90.73% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.72% 95.89%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 90.65% 87.16%
CHEMBL2581 P07339 Cathepsin D 89.75% 98.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.61% 97.21%
CHEMBL3922 P50579 Methionine aminopeptidase 2 89.54% 97.28%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 87.23% 90.24%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.99% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.83% 94.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.78% 97.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.73% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 84.32% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.20% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.13% 97.09%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.65% 89.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.63% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.62% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.43% 96.90%
CHEMBL1741221 Q9Y4P1 Cysteine protease ATG4B 82.13% 87.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.62% 96.95%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.47% 89.62%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.43% 90.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.32% 92.62%

Plants that contains it

Top
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.
There are no matching plants.

Cross-Links

Top
PubChem 163001588
LOTUS LTS0087250
wikiData Q105180399