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

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 51ae7758-0a9a-49f0-98a2-90275165935d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Lappaconitine-type diterpenoid alkaloids
IUPAC Name (1S,2R,3R,4S,5R,6R,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9,13-triol
SMILES (Canonical) CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)O
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)O)O)OC)OC)O
InChI InChI=1S/C24H39NO7/c1-6-25-11-21(26)8-7-15(30-3)23-13-9-12-14(29-2)10-22(27,16(13)17(12)31-4)24(28,20(23)25)19(32-5)18(21)23/h12-20,26-28H,6-11H2,1-5H3/t12-,13-,14-,15+,16-,17+,18-,19+,20+,21-,22-,23+,24-/m1/s1
InChI Key NGKYTCOSYAGQDD-YRBIHGKHSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C24H39NO7
Molecular Weight 453.60 g/mol
Exact Mass 453.27265258 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP -0.80
Atomic LogP (AlogP) 0.02
H-Bond Acceptor 8
H-Bond Donor 3
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,6R,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9,13-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6071 60.71%
Caco-2 - 0.6339 63.39%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Lysosomes 0.6263 62.63%
OATP2B1 inhibitior - 0.8581 85.81%
OATP1B1 inhibitior + 0.9090 90.90%
OATP1B3 inhibitior + 0.9437 94.37%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.6013 60.13%
P-glycoprotein inhibitior - 0.8867 88.67%
P-glycoprotein substrate + 0.5384 53.84%
CYP3A4 substrate + 0.6823 68.23%
CYP2C9 substrate - 0.8129 81.29%
CYP2D6 substrate + 0.3935 39.35%
CYP3A4 inhibition - 0.9388 93.88%
CYP2C9 inhibition - 0.9095 90.95%
CYP2C19 inhibition - 0.9115 91.15%
CYP2D6 inhibition - 0.9109 91.09%
CYP1A2 inhibition - 0.9316 93.16%
CYP2C8 inhibition + 0.4623 46.23%
CYP inhibitory promiscuity - 0.9826 98.26%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6093 60.93%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.9197 91.97%
Skin irritation - 0.7707 77.07%
Skin corrosion - 0.9279 92.79%
Ames mutagenesis - 0.6870 68.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7353 73.53%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.6636 66.36%
skin sensitisation - 0.8637 86.37%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8765 87.65%
Acute Oral Toxicity (c) III 0.4666 46.66%
Estrogen receptor binding + 0.7407 74.07%
Androgen receptor binding + 0.7291 72.91%
Thyroid receptor binding + 0.7002 70.02%
Glucocorticoid receptor binding - 0.4909 49.09%
Aromatase binding + 0.6913 69.13%
PPAR gamma + 0.6958 69.58%
Honey bee toxicity - 0.7181 71.81%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity - 0.7496 74.96%

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 99.25% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.45% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.53% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.98% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 93.95% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.32% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.57% 85.14%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 89.19% 92.38%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.81% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.72% 92.62%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.47% 92.94%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 84.93% 95.58%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 84.78% 95.36%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.51% 97.28%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.28% 97.50%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 82.49% 88.42%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.09% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.86% 91.03%
CHEMBL204 P00734 Thrombin 80.69% 96.01%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.25% 96.77%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.25% 93.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.12% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.11% 95.50%

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 cardinale

Cross-Links

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PubChem 162870550
LOTUS LTS0111661
wikiData Q105178996