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

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Internal ID bd4913e9-e4bd-4803-8db3-f5f930729c00
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [(1S,2R,3R,4S,5R,6S,8R,9R,10R,13R,16S,17R,18R)-4,6,8,16-tetramethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-18-yl] acetate
SMILES (Canonical) CC(=O)OC1C2C3C4(C1C(CCC4OC)(CN3)C)C5CC6C(CC2(C5C6OC)OC)OC
SMILES (Isomeric) CC(=O)O[C@H]1[C@H]2[C@@H]3[C@@]4([C@H]1[C@@](CC[C@@H]4OC)(CN3)C)[C@@H]5C[C@@H]6[C@H](C[C@]2([C@H]5[C@H]6OC)OC)OC
InChI InChI=1S/C25H39NO6/c1-12(27)32-20-18-22-25(16(29-4)7-8-23(2,11-26-22)21(20)25)14-9-13-15(28-3)10-24(18,31-6)17(14)19(13)30-5/h13-22,26H,7-11H2,1-6H3/t13-,14-,15+,16+,17-,18+,19+,20+,21-,22-,23+,24-,25+/m1/s1
InChI Key HOBLCKNCLIEATR-XXYWQWTJSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C25H39NO6
Molecular Weight 449.60 g/mol
Exact Mass 449.27773796 g/mol
Topological Polar Surface Area (TPSA) 75.20 Ų
XlogP 1.40
Atomic LogP (AlogP) 2.02
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9411 94.11%
Caco-2 + 0.5000 50.00%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Lysosomes 0.4780 47.80%
OATP2B1 inhibitior - 0.8629 86.29%
OATP1B1 inhibitior + 0.9001 90.01%
OATP1B3 inhibitior + 0.9313 93.13%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.6907 69.07%
P-glycoprotein inhibitior - 0.5707 57.07%
P-glycoprotein substrate - 0.5483 54.83%
CYP3A4 substrate + 0.7228 72.28%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7604 76.04%
CYP3A4 inhibition - 0.9237 92.37%
CYP2C9 inhibition - 0.8161 81.61%
CYP2C19 inhibition - 0.8403 84.03%
CYP2D6 inhibition - 0.9064 90.64%
CYP1A2 inhibition - 0.7622 76.22%
CYP2C8 inhibition + 0.5385 53.85%
CYP inhibitory promiscuity - 0.9240 92.40%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6659 66.59%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9499 94.99%
Skin irritation - 0.7359 73.59%
Skin corrosion - 0.9212 92.12%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7244 72.44%
Micronuclear - 0.6300 63.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.8770 87.70%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.5649 56.49%
Acute Oral Toxicity (c) III 0.5427 54.27%
Estrogen receptor binding + 0.8426 84.26%
Androgen receptor binding + 0.6883 68.83%
Thyroid receptor binding + 0.6851 68.51%
Glucocorticoid receptor binding + 0.6423 64.23%
Aromatase binding + 0.7057 70.57%
PPAR gamma + 0.7431 74.31%
Honey bee toxicity - 0.5956 59.56%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5355 53.55%
Fish aquatic toxicity - 0.3870 38.70%

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 98.18% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.35% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.27% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 94.49% 94.75%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.70% 92.94%
CHEMBL340 P08684 Cytochrome P450 3A4 92.02% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.30% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.48% 85.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.88% 96.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.03% 97.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.95% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 87.86% 92.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.25% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.18% 96.77%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.09% 92.88%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.36% 82.69%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 86.33% 98.99%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.09% 91.03%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.71% 97.28%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.76% 93.04%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.99% 100.00%
CHEMBL204 P00734 Thrombin 80.05% 96.01%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.02% 95.89%

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 gueneri

Cross-Links

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PubChem 162844295
LOTUS LTS0002477
wikiData Q105031164