PlantaeDB Logo
Login Sign-up

[(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-4-phenylmethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] acetate

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 d8cfd5a7-b941-4b79-8591-baaafda69525
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-4-phenylmethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H49NO10/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)33-20-14-32(39)29(44-15-19-11-9-8-10-12-19)23(20)34(45-18(2)36,28(38)30(32)43-6)24(27(33)35)25(42-5)26(31)33/h8-12,20-30,37-39H,7,13-17H2,1-6H3/t20-,21-,22+,23-,24+,25+,26-,27-,28+,29-,30+,31+,32-,33+,34-/m1/s1
InChI Key FVHNNDMHGOBCCJ-VIMBEHQKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C34H49NO10
Molecular Weight 631.80 g/mol
Exact Mass 631.33564676 g/mol
Topological Polar Surface Area (TPSA) 136.00 Ų
XlogP 0.10
Atomic LogP (AlogP) 1.01
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 10

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-4-phenylmethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7704 77.04%
Caco-2 - 0.7986 79.86%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Lysosomes 0.6451 64.51%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9258 92.58%
OATP1B3 inhibitior + 0.9492 94.92%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9605 96.05%
P-glycoprotein inhibitior + 0.6266 62.66%
P-glycoprotein substrate + 0.6863 68.63%
CYP3A4 substrate + 0.7102 71.02%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6930 69.30%
CYP3A4 inhibition - 0.8689 86.89%
CYP2C9 inhibition - 0.9047 90.47%
CYP2C19 inhibition - 0.8928 89.28%
CYP2D6 inhibition - 0.9030 90.30%
CYP1A2 inhibition - 0.9102 91.02%
CYP2C8 inhibition + 0.7289 72.89%
CYP inhibitory promiscuity - 0.9009 90.09%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5888 58.88%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9235 92.35%
Skin irritation - 0.7788 77.88%
Skin corrosion - 0.9411 94.11%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8125 81.25%
Micronuclear + 0.5500 55.00%
Hepatotoxicity + 0.8641 86.41%
skin sensitisation - 0.8682 86.82%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.9088 90.88%
Acute Oral Toxicity (c) I 0.6914 69.14%
Estrogen receptor binding + 0.7713 77.13%
Androgen receptor binding + 0.7009 70.09%
Thyroid receptor binding + 0.5673 56.73%
Glucocorticoid receptor binding - 0.7136 71.36%
Aromatase binding + 0.7173 71.73%
PPAR gamma + 0.7642 76.42%
Honey bee toxicity - 0.7597 75.97%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5255 52.55%
Fish aquatic toxicity + 0.8233 82.33%

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 99.68% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.12% 85.14%
CHEMBL2581 P07339 Cathepsin D 97.98% 98.95%
CHEMBL1914 P06276 Butyrylcholinesterase 96.38% 95.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.14% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 94.00% 83.82%
CHEMBL221 P23219 Cyclooxygenase-1 93.37% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.77% 86.33%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 91.17% 94.08%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 91.07% 94.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.55% 94.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.32% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.91% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.24% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.86% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.76% 93.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 83.66% 92.67%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.03% 97.28%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.31% 92.62%
CHEMBL5028 O14672 ADAM10 81.46% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.04% 97.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.75% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.10% 97.09%

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.
Aconitum nasutum

Cross-Links

Top
PubChem 163048921
LOTUS LTS0184213
wikiData Q105002404