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(4,18-Diacetyloxy-11-ethyl-8-hydroxy-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-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 4b9c2dee-517e-4f51-bfe8-4cb4c5ab9ac7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name (4,18-diacetyloxy-11-ethyl-8-hydroxy-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl) acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H41NO8/c1-7-29-12-26(5)9-8-19(35-13(2)30)28-17-10-16-18(34-6)11-27(33,20(17)22(16)36-14(3)31)21(25(28)29)23(24(26)28)37-15(4)32/h16-25,33H,7-12H2,1-6H3
InChI Key SHAOBAHEVBBINF-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) 112.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 1.93
H-Bond Acceptor 9
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 (4,18-Diacetyloxy-11-ethyl-8-hydroxy-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-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 + 0.7405 74.05%
Caco-2 - 0.6272 62.72%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Lysosomes 0.5236 52.36%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9138 91.38%
OATP1B3 inhibitior + 0.9418 94.18%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.4558 45.58%
P-glycoprotein inhibitior + 0.5741 57.41%
P-glycoprotein substrate + 0.5513 55.13%
CYP3A4 substrate + 0.7084 70.84%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7421 74.21%
CYP3A4 inhibition - 0.8771 87.71%
CYP2C9 inhibition - 0.9168 91.68%
CYP2C19 inhibition - 0.9277 92.77%
CYP2D6 inhibition - 0.9202 92.02%
CYP1A2 inhibition - 0.8865 88.65%
CYP2C8 inhibition + 0.4680 46.80%
CYP inhibitory promiscuity - 0.9762 97.62%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5997 59.97%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9003 90.03%
Skin irritation - 0.7666 76.66%
Skin corrosion - 0.9327 93.27%
Ames mutagenesis - 0.5970 59.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4257 42.57%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.5412 54.12%
skin sensitisation - 0.8837 88.37%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.6245 62.45%
Acute Oral Toxicity (c) III 0.5213 52.13%
Estrogen receptor binding + 0.8115 81.15%
Androgen receptor binding + 0.6747 67.47%
Thyroid receptor binding + 0.5326 53.26%
Glucocorticoid receptor binding + 0.6427 64.27%
Aromatase binding + 0.6661 66.61%
PPAR gamma + 0.7188 71.88%
Honey bee toxicity - 0.6525 65.25%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5445 54.45%
Fish aquatic toxicity + 0.6604 66.04%

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 99.79% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.34% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.20% 85.14%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 97.08% 95.58%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.31% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.26% 96.38%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.27% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.88% 97.09%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 89.23% 91.03%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.20% 94.33%
CHEMBL340 P08684 Cytochrome P450 3A4 87.53% 91.19%
CHEMBL3922 P50579 Methionine aminopeptidase 2 87.38% 97.28%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.96% 100.00%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 86.60% 98.99%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 86.16% 95.36%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.19% 95.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.11% 93.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.95% 96.77%
CHEMBL5255 O00206 Toll-like receptor 4 84.84% 92.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.77% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.51% 82.69%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.79% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.29% 86.33%
CHEMBL1871 P10275 Androgen Receptor 83.15% 96.43%
CHEMBL2835 P23458 Tyrosine-protein kinase JAK1 82.88% 98.79%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.69% 92.62%
CHEMBL2581 P07339 Cathepsin D 82.35% 98.95%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.35% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.09% 95.89%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.51% 92.86%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.04% 97.14%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.43% 89.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.38% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.18% 93.04%

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 bicolor

Cross-Links

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PubChem 163030759
LOTUS LTS0037787
wikiData Q105252763