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(1S,2R,3R,4S,5R,6S,8R,12R,13S,16S,19S,20R)-14-ethyl-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-one

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 7b47549c-7e69-4845-85f0-de91840b9996
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name (1S,2R,3R,4S,5R,6S,8R,12R,13S,16S,19S,20R)-14-ethyl-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-one
SMILES (Canonical) CCN1CC2(CCC(C34C2C(=O)C5(C31)C6(CC(C7CC4C6C7OC)OC)OCO5)OC)COC
SMILES (Isomeric) CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C(=O)[C@@]5([C@H]31)[C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@H]6[C@H]7OC)OC)OCO5)OC)COC
InChI InChI=1S/C26H39NO7/c1-6-27-11-23(12-29-2)8-7-17(31-4)25-15-9-14-16(30-3)10-24(18(15)19(14)32-5)26(22(25)27,34-13-33-24)21(28)20(23)25/h14-20,22H,6-13H2,1-5H3/t14-,15-,16+,17+,18-,19+,20-,22+,23+,24-,25+,26-/m1/s1
InChI Key VOWXDYGUOBUTLE-RIEQDJPDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H39NO7
Molecular Weight 477.60 g/mol
Exact Mass 477.27265258 g/mol
Topological Polar Surface Area (TPSA) 75.70 Ų
XlogP 0.50
Atomic LogP (AlogP) 1.50
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 6

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,12R,13S,16S,19S,20R)-14-ethyl-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7711 77.11%
Caco-2 + 0.5273 52.73%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Lysosomes 0.5353 53.53%
OATP2B1 inhibitior - 0.8582 85.82%
OATP1B1 inhibitior + 0.8689 86.89%
OATP1B3 inhibitior + 0.9491 94.91%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.7790 77.90%
P-glycoprotein inhibitior - 0.6894 68.94%
P-glycoprotein substrate + 0.5704 57.04%
CYP3A4 substrate + 0.7162 71.62%
CYP2C9 substrate - 0.8163 81.63%
CYP2D6 substrate - 0.6904 69.04%
CYP3A4 inhibition - 0.8302 83.02%
CYP2C9 inhibition - 0.9171 91.71%
CYP2C19 inhibition - 0.8740 87.40%
CYP2D6 inhibition - 0.8905 89.05%
CYP1A2 inhibition - 0.8854 88.54%
CYP2C8 inhibition + 0.6154 61.54%
CYP inhibitory promiscuity - 0.8398 83.98%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5340 53.40%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.8814 88.14%
Skin irritation - 0.8119 81.19%
Skin corrosion - 0.9347 93.47%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6599 65.99%
Micronuclear - 0.5400 54.00%
Hepatotoxicity - 0.6985 69.85%
skin sensitisation - 0.8487 84.87%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.5650 56.50%
Acute Oral Toxicity (c) III 0.6138 61.38%
Estrogen receptor binding + 0.8403 84.03%
Androgen receptor binding + 0.7790 77.90%
Thyroid receptor binding + 0.7012 70.12%
Glucocorticoid receptor binding + 0.5652 56.52%
Aromatase binding + 0.6048 60.48%
PPAR gamma + 0.6845 68.45%
Honey bee toxicity - 0.6491 64.91%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity - 0.4190 41.90%

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 98.13% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.57% 97.25%
CHEMBL230 P35354 Cyclooxygenase-2 96.28% 89.63%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.58% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.03% 91.11%
CHEMBL204 P00734 Thrombin 90.96% 96.01%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.59% 85.14%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.73% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.10% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.51% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.40% 86.33%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.68% 97.28%
CHEMBL1871 P10275 Androgen Receptor 86.18% 96.43%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.63% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.41% 94.00%
CHEMBL2581 P07339 Cathepsin D 83.60% 98.95%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 82.47% 94.78%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.26% 99.23%
CHEMBL3820 P35557 Hexokinase type IV 82.17% 91.96%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.16% 92.94%
CHEMBL5255 O00206 Toll-like receptor 4 81.57% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.28% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.86% 93.04%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 101826494
LOTUS LTS0079932
wikiData Q105290490