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[(1R,2S,3S,4S,5S,6R,8R,9S,10S,13R,16S,17S,18S)-11-ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-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 eda1c0d2-f9cd-4efb-9d16-6d762748b4c0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [(1R,2S,3S,4S,5S,6R,8R,9S,10S,13R,16S,17S,18S)-11-ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H43NO7/c1-7-28-12-25(13-31-3)9-8-18(33-5)27-16-10-15-17(32-4)11-26(30,19(16)21(15)35-14(2)29)20(24(27)28)22(34-6)23(25)27/h15-24,30H,7-13H2,1-6H3/t15-,16-,17+,18-,19-,20+,21-,22+,23-,24-,25+,26+,27+/m0/s1
InChI Key WIZWVUWLXCQWRZ-FYAQXCORSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H43NO7
Molecular Weight 493.60 g/mol
Exact Mass 493.30395271 g/mol
Topological Polar Surface Area (TPSA) 86.70 Ų
XlogP 1.10
Atomic LogP (AlogP) 1.73
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2S,3S,4S,5S,6R,8R,9S,10S,13R,16S,17S,18S)-11-ethyl-8-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-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 + 0.8197 81.97%
Caco-2 - 0.6272 62.72%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Lysosomes 0.5688 56.88%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9046 90.46%
OATP1B3 inhibitior + 0.9446 94.46%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.7317 73.17%
P-glycoprotein inhibitior - 0.6575 65.75%
P-glycoprotein substrate + 0.6296 62.96%
CYP3A4 substrate + 0.7183 71.83%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7421 74.21%
CYP3A4 inhibition - 0.8544 85.44%
CYP2C9 inhibition - 0.9095 90.95%
CYP2C19 inhibition - 0.9193 91.93%
CYP2D6 inhibition - 0.9035 90.35%
CYP1A2 inhibition - 0.9109 91.09%
CYP2C8 inhibition + 0.5455 54.55%
CYP inhibitory promiscuity - 0.9413 94.13%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6085 60.85%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.8926 89.26%
Skin irritation - 0.7716 77.16%
Skin corrosion - 0.9367 93.67%
Ames mutagenesis - 0.6570 65.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7290 72.90%
Micronuclear - 0.5400 54.00%
Hepatotoxicity - 0.5286 52.86%
skin sensitisation - 0.8630 86.30%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.6427 64.27%
Acute Oral Toxicity (c) III 0.5331 53.31%
Estrogen receptor binding + 0.8244 82.44%
Androgen receptor binding + 0.6822 68.22%
Thyroid receptor binding + 0.6209 62.09%
Glucocorticoid receptor binding + 0.5723 57.23%
Aromatase binding + 0.6794 67.94%
PPAR gamma + 0.6830 68.30%
Honey bee toxicity - 0.7227 72.27%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5155 51.55%
Fish aquatic toxicity - 0.4593 45.93%

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 99.63% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.04% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.27% 85.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.37% 96.38%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 92.36% 95.58%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.09% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.56% 92.94%
CHEMBL340 P08684 Cytochrome P450 3A4 90.18% 91.19%
CHEMBL3922 P50579 Methionine aminopeptidase 2 88.39% 97.28%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 87.05% 98.99%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.96% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.81% 100.00%
CHEMBL2581 P07339 Cathepsin D 85.21% 98.95%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.32% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.16% 86.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.78% 94.33%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.67% 91.03%
CHEMBL1871 P10275 Androgen Receptor 83.62% 96.43%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.09% 97.14%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.55% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.47% 92.62%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.15% 93.04%
CHEMBL5255 O00206 Toll-like receptor 4 81.93% 92.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.88% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.85% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.67% 95.50%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 81.44% 95.36%
CHEMBL221 P23219 Cyclooxygenase-1 81.35% 90.17%

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 163021410
LOTUS LTS0002113
wikiData Q105306627