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[(1S,2R,3S,4R,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-4,8-dihydroxy-6,16-dimethoxy-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 3ac3918f-91cc-4aad-b718-3665dcecc39f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [(1S,2R,3S,4R,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-4,8-dihydroxy-6,16-dimethoxy-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/C26H41NO7/c1-6-27-12-23(13-31-3)8-7-20(33-5)25-16-9-15-18(32-4)11-24(29,17(22(25)27)10-19(23)25)21(16)26(15,30)34-14(2)28/h15-22,29-30H,6-13H2,1-5H3/t15-,16-,17+,18+,19-,20+,21+,22-,23+,24+,25-,26-/m1/s1
InChI Key ZWGYXEIDNHKIGM-UMDLMHHNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H41NO7
Molecular Weight 479.60 g/mol
Exact Mass 479.28830265 g/mol
Topological Polar Surface Area (TPSA) 97.70 Ų
XlogP 1.30
Atomic LogP (AlogP) 1.42
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2R,3S,4R,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-4,8-dihydroxy-6,16-dimethoxy-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 + 0.7611 76.11%
Caco-2 - 0.6304 63.04%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Lysosomes 0.6383 63.83%
OATP2B1 inhibitior - 0.8609 86.09%
OATP1B1 inhibitior + 0.9134 91.34%
OATP1B3 inhibitior + 0.9403 94.03%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7455 74.55%
P-glycoprotein inhibitior - 0.6948 69.48%
P-glycoprotein substrate + 0.6285 62.85%
CYP3A4 substrate + 0.6929 69.29%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7720 77.20%
CYP3A4 inhibition - 0.9298 92.98%
CYP2C9 inhibition - 0.9014 90.14%
CYP2C19 inhibition - 0.9029 90.29%
CYP2D6 inhibition - 0.9454 94.54%
CYP1A2 inhibition - 0.9209 92.09%
CYP2C8 inhibition + 0.6069 60.69%
CYP inhibitory promiscuity - 0.9413 94.13%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6160 61.60%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9105 91.05%
Skin irritation - 0.7719 77.19%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7034 70.34%
Micronuclear + 0.5200 52.00%
Hepatotoxicity - 0.6518 65.18%
skin sensitisation - 0.8693 86.93%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.7253 72.53%
Acute Oral Toxicity (c) I 0.3789 37.89%
Estrogen receptor binding + 0.8178 81.78%
Androgen receptor binding + 0.7003 70.03%
Thyroid receptor binding + 0.5861 58.61%
Glucocorticoid receptor binding + 0.5705 57.05%
Aromatase binding + 0.7566 75.66%
PPAR gamma + 0.6477 64.77%
Honey bee toxicity - 0.7979 79.79%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6155 61.55%
Fish aquatic toxicity - 0.4441 44.41%

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 99.25% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.80% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.28% 85.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.93% 96.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.84% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.98% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 88.40% 90.17%
CHEMBL284 P27487 Dipeptidyl peptidase IV 88.02% 95.69%
CHEMBL340 P08684 Cytochrome P450 3A4 87.32% 91.19%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.43% 91.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.42% 96.95%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 84.73% 98.99%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.48% 91.03%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.40% 92.94%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.53% 89.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.80% 97.28%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.77% 97.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.37% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.24% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.08% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.97% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.55% 92.62%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.53% 95.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.08% 93.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.79% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.70% 86.33%

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.
Aconitum carmichaelii
Aconitum japonicum

Cross-Links

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PubChem 101419207
NPASS NPC212181