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[4-Acetyloxy-11-ethyl-8-hydroxy-6-methoxy-13-(methoxymethyl)-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 56abb16f-85be-4bcd-b0c9-58658867089e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [4-acetyloxy-11-ethyl-8-hydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl] acetate
SMILES (Canonical) CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)C)OC)O)OC(=O)C)COC
SMILES (Isomeric) CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)C)OC)O)OC(=O)C)COC
InChI InChI=1S/C27H41NO7/c1-6-28-12-25(13-32-4)8-7-21(34-14(2)29)27-17-9-16-19(33-5)11-26(31,18(24(27)28)10-20(25)27)22(17)23(16)35-15(3)30/h16-24,31H,6-13H2,1-5H3
InChI Key BZQKPKLKOSTBMK-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) 94.50 Ų
XlogP 1.50
Atomic LogP (AlogP) 2.02
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4-Acetyloxy-11-ethyl-8-hydroxy-6-methoxy-13-(methoxymethyl)-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 + 0.8669 86.69%
Caco-2 - 0.6515 65.15%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.5327 53.27%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9031 90.31%
OATP1B3 inhibitior + 0.9349 93.49%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.7090 70.90%
P-glycoprotein inhibitior - 0.5842 58.42%
P-glycoprotein substrate + 0.6028 60.28%
CYP3A4 substrate + 0.7095 70.95%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7421 74.21%
CYP3A4 inhibition - 0.8206 82.06%
CYP2C9 inhibition - 0.8976 89.76%
CYP2C19 inhibition - 0.9195 91.95%
CYP2D6 inhibition - 0.9382 93.82%
CYP1A2 inhibition - 0.9094 90.94%
CYP2C8 inhibition + 0.5811 58.11%
CYP inhibitory promiscuity - 0.9639 96.39%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5993 59.93%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.8927 89.27%
Skin irritation - 0.7761 77.61%
Skin corrosion - 0.9383 93.83%
Ames mutagenesis - 0.6770 67.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4582 45.82%
Micronuclear + 0.5100 51.00%
Hepatotoxicity - 0.6513 65.13%
skin sensitisation - 0.8854 88.54%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.6060 60.60%
Acute Oral Toxicity (c) III 0.4807 48.07%
Estrogen receptor binding + 0.8688 86.88%
Androgen receptor binding + 0.6927 69.27%
Thyroid receptor binding + 0.5197 51.97%
Glucocorticoid receptor binding + 0.6362 63.62%
Aromatase binding + 0.7049 70.49%
PPAR gamma + 0.6843 68.43%
Honey bee toxicity - 0.7558 75.58%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5155 51.55%
Fish aquatic toxicity + 0.6797 67.97%

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 99.40% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.90% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.85% 85.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.49% 96.38%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.52% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.35% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 89.85% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.66% 100.00%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 87.10% 98.99%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.09% 97.09%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.87% 91.03%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.01% 94.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.57% 95.50%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 85.21% 95.58%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.52% 95.89%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.30% 97.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.24% 82.69%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 84.12% 95.36%
CHEMBL4040 P28482 MAP kinase ERK2 84.00% 83.82%
CHEMBL204 P00734 Thrombin 83.59% 96.01%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.30% 95.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.09% 92.62%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.98% 97.28%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.74% 93.00%
CHEMBL2581 P07339 Cathepsin D 82.65% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 82.06% 92.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.94% 89.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.93% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.90% 86.33%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 80.68% 95.52%

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 13918915
LOTUS LTS0002516
wikiData Q104950630