PlantaeDB Logo
Login Sign-up

[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-9-hydroxy-4,6,8,16,18-pentamethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-aminobenzoate

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 6a25d766-00f3-4f04-a6b6-90fc1bf2cd02
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-9-hydroxy-4,6,8,16,18-pentamethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-aminobenzoate
SMILES (Canonical) CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)OC)O)OC)OC)COC(=O)C7=CC=CC=C7N
SMILES (Isomeric) CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)OC)O)OC)OC)COC(=O)C7=CC=CC=C7N
InChI InChI=1S/C33H48N2O8/c1-7-35-16-30(17-43-28(36)18-10-8-9-11-21(18)34)13-12-23(39-3)32-20-14-19-22(38-2)15-31(42-6,24(20)25(19)40-4)33(37,29(32)35)27(41-5)26(30)32/h8-11,19-20,22-27,29,37H,7,12-17,34H2,1-6H3/t19-,20-,22+,23+,24-,25+,26-,27+,29+,30+,31-,32+,33-/m1/s1
InChI Key HDJXFLKNRJXAPF-PDVHHVOWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C33H48N2O8
Molecular Weight 600.70 g/mol
Exact Mass 600.34106649 g/mol
Topological Polar Surface Area (TPSA) 122.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 2.37
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-9-hydroxy-4,6,8,16,18-pentamethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-aminobenzoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5576 55.76%
Caco-2 - 0.7962 79.62%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Lysosomes 0.4831 48.31%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8849 88.49%
OATP1B3 inhibitior + 0.9360 93.60%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9822 98.22%
P-glycoprotein inhibitior + 0.6520 65.20%
P-glycoprotein substrate + 0.7304 73.04%
CYP3A4 substrate + 0.7272 72.72%
CYP2C9 substrate - 0.5871 58.71%
CYP2D6 substrate - 0.7754 77.54%
CYP3A4 inhibition - 0.8573 85.73%
CYP2C9 inhibition - 0.8860 88.60%
CYP2C19 inhibition - 0.8403 84.03%
CYP2D6 inhibition - 0.7776 77.76%
CYP1A2 inhibition - 0.8778 87.78%
CYP2C8 inhibition + 0.7930 79.30%
CYP inhibitory promiscuity - 0.8479 84.79%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6150 61.50%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9209 92.09%
Skin irritation - 0.7879 78.79%
Skin corrosion - 0.9407 94.07%
Ames mutagenesis - 0.7070 70.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6907 69.07%
Micronuclear + 0.7300 73.00%
Hepatotoxicity - 0.5567 55.67%
skin sensitisation - 0.8669 86.69%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.8591 85.91%
Acute Oral Toxicity (c) III 0.5581 55.81%
Estrogen receptor binding + 0.8495 84.95%
Androgen receptor binding + 0.7705 77.05%
Thyroid receptor binding + 0.5981 59.81%
Glucocorticoid receptor binding + 0.6013 60.13%
Aromatase binding + 0.7679 76.79%
PPAR gamma + 0.7821 78.21%
Honey bee toxicity - 0.7612 76.12%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8221 82.21%

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 99.64% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.68% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 97.37% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.98% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.57% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.21% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 89.75% 95.93%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.97% 96.95%
CHEMBL4040 P28482 MAP kinase ERK2 87.63% 83.82%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.78% 89.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.63% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 83.61% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.41% 97.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.77% 93.03%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.58% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.86% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.82% 95.89%
CHEMBL4208 P20618 Proteasome component C5 80.85% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.73% 99.23%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 80.55% 88.42%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.43% 93.00%
CHEMBL5028 O14672 ADAM10 80.13% 97.50%

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.
Delphinium vestitum

Cross-Links

Top
PubChem 102146709
LOTUS LTS0089763
wikiData Q105026391