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[14-Acetyloxy-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosan-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 7d2bd739-85e3-45af-8559-16b3a063756b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [14-acetyloxy-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosan-18-yl] acetate
SMILES (Canonical) CCN1C2C3C(C4C2(C5CCC4(C1O5)COC)C6CC7C(CC3(C6C7OC(=O)C)OC(=O)C)OC)OC
SMILES (Isomeric) CCN1C2C3C(C4C2(C5CCC4(C1O5)COC)C6CC7C(CC3(C6C7OC(=O)C)OC(=O)C)OC)OC
InChI InChI=1S/C28H41NO8/c1-7-29-24-20-22(34-6)23-26(12-32-4)9-8-18(36-25(26)29)28(23,24)16-10-15-17(33-5)11-27(20,37-14(3)31)19(16)21(15)35-13(2)30/h15-25H,7-12H2,1-6H3
InChI Key YOLDVCPUXVPTOM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H41NO8
Molecular Weight 519.60 g/mol
Exact Mass 519.28321727 g/mol
Topological Polar Surface Area (TPSA) 92.80 Ų
XlogP 1.60
Atomic LogP (AlogP) 2.01
H-Bond Acceptor 9
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [14-Acetyloxy-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosan-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 + 0.8585 85.85%
Caco-2 - 0.6682 66.82%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Lysosomes 0.5427 54.27%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8712 87.12%
OATP1B3 inhibitior + 0.9442 94.42%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.6594 65.94%
P-glycoprotein inhibitior - 0.4682 46.82%
P-glycoprotein substrate + 0.6051 60.51%
CYP3A4 substrate + 0.7297 72.97%
CYP2C9 substrate - 0.8047 80.47%
CYP2D6 substrate - 0.8511 85.11%
CYP3A4 inhibition - 0.8292 82.92%
CYP2C9 inhibition - 0.8596 85.96%
CYP2C19 inhibition - 0.7745 77.45%
CYP2D6 inhibition - 0.9590 95.90%
CYP1A2 inhibition - 0.8566 85.66%
CYP2C8 inhibition + 0.5406 54.06%
CYP inhibitory promiscuity - 0.9054 90.54%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5619 56.19%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.8967 89.67%
Skin irritation - 0.8167 81.67%
Skin corrosion - 0.9331 93.31%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4508 45.08%
Micronuclear + 0.5700 57.00%
Hepatotoxicity + 0.5487 54.87%
skin sensitisation - 0.8722 87.22%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.6854 68.54%
Acute Oral Toxicity (c) III 0.6522 65.22%
Estrogen receptor binding + 0.8299 82.99%
Androgen receptor binding + 0.7162 71.62%
Thyroid receptor binding + 0.6304 63.04%
Glucocorticoid receptor binding + 0.5909 59.09%
Aromatase binding + 0.6800 68.00%
PPAR gamma + 0.7754 77.54%
Honey bee toxicity - 0.7111 71.11%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5507 55.07%
Fish aquatic toxicity + 0.7229 72.29%

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 99.55% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.56% 94.45%
CHEMBL204 P00734 Thrombin 95.36% 96.01%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.69% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.34% 96.38%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.04% 85.14%
CHEMBL340 P08684 Cytochrome P450 3A4 92.38% 91.19%
CHEMBL3922 P50579 Methionine aminopeptidase 2 90.80% 97.28%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.70% 92.94%
CHEMBL4040 P28482 MAP kinase ERK2 90.20% 83.82%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 89.85% 95.58%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.98% 82.69%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.97% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.28% 97.09%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 86.18% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.78% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.62% 91.11%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 85.07% 98.99%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.75% 92.62%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.58% 93.04%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.91% 91.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.91% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 83.91% 92.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.44% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 83.40% 90.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.36% 97.14%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.81% 90.24%
CHEMBL1871 P10275 Androgen Receptor 82.70% 96.43%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.28% 94.33%
CHEMBL5028 O14672 ADAM10 81.90% 97.50%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.24% 89.05%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.96% 100.00%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 80.85% 94.78%

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 staphisagria

Cross-Links

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PubChem 14060205
LOTUS LTS0035257
wikiData Q105351378