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[14-Ethyl-6,19-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-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 5bb37b20-4199-46e3-a50e-057e6e1e8978
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [14-ethyl-6,19-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-yl] acetate
SMILES (Canonical) CCN1CC2(CCC(C34C2CC5(C31)C6(CC(C7CC4C6C7OC(=O)C)OC)OCO5)OC)COC
SMILES (Isomeric) CCN1CC2(CCC(C34C2CC5(C31)C6(CC(C7CC4C6C7OC(=O)C)OC)OCO5)OC)COC
InChI InChI=1S/C27H41NO7/c1-6-28-12-24(13-30-3)8-7-20(32-5)27-17-9-16-18(31-4)10-25(21(17)22(16)35-15(2)29)26(23(27)28,11-19(24)27)34-14-33-25/h16-23H,6-14H2,1-5H3
InChI Key NSPCALSOCCGVJB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H41NO7
Molecular Weight 491.60 g/mol
Exact Mass 491.28830265 g/mol
Topological Polar Surface Area (TPSA) 75.70 Ų
XlogP 1.40
Atomic LogP (AlogP) 2.24
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 [14-Ethyl-6,19-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-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 + 0.7711 77.11%
Caco-2 - 0.5923 59.23%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Lysosomes 0.5353 53.53%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8730 87.30%
OATP1B3 inhibitior + 0.9491 94.91%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.7319 73.19%
P-glycoprotein inhibitior - 0.6224 62.24%
P-glycoprotein substrate + 0.5469 54.69%
CYP3A4 substrate + 0.7268 72.68%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7721 77.21%
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 + 0.6473 64.73%
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 - 0.8785 87.85%
Skin irritation - 0.8119 81.19%
Skin corrosion - 0.9347 93.47%
Ames mutagenesis - 0.7119 71.19%
Human Ether-a-go-go-Related Gene inhibition + 0.6717 67.17%
Micronuclear - 0.5400 54.00%
Hepatotoxicity - 0.6831 68.31%
skin sensitisation - 0.8487 84.87%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.4699 46.99%
Acute Oral Toxicity (c) III 0.6138 61.38%
Estrogen receptor binding + 0.8797 87.97%
Androgen receptor binding + 0.7627 76.27%
Thyroid receptor binding + 0.6449 64.49%
Glucocorticoid receptor binding + 0.6077 60.77%
Aromatase binding + 0.7079 70.79%
PPAR gamma + 0.7383 73.83%
Honey bee toxicity - 0.7490 74.90%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5145 51.45%
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 99.14% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.98% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.26% 85.14%
CHEMBL204 P00734 Thrombin 97.07% 96.01%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.60% 97.09%
CHEMBL230 P35354 Cyclooxygenase-2 94.49% 89.63%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 93.75% 95.58%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.16% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.24% 92.62%
CHEMBL340 P08684 Cytochrome P450 3A4 89.71% 91.19%
CHEMBL3922 P50579 Methionine aminopeptidase 2 88.63% 97.28%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.84% 95.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.01% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.61% 96.95%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.52% 89.50%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 85.40% 95.36%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.06% 97.21%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.37% 96.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.23% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 84.15% 90.17%
CHEMBL5255 O00206 Toll-like receptor 4 83.89% 92.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.58% 94.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.38% 97.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.99% 92.94%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 82.79% 88.42%
CHEMBL2996 Q05655 Protein kinase C delta 82.31% 97.79%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.28% 97.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.47% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.42% 94.00%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 80.98% 98.99%

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 anthriscifolium

Cross-Links

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PubChem 74429959
LOTUS LTS0194454
wikiData Q105185183