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(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-11-ethyl-13-(hydroxymethyl)-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-ol

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 11014292-5b00-4a2e-b699-38bd3cf34b7e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name (1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-11-ethyl-13-(hydroxymethyl)-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H41NO6/c1-6-26-11-23(12-27)8-7-16(30-3)25-14-9-13-15(29-2)10-24(28,17(14)19(13)31-4)18(22(25)26)20(32-5)21(23)25/h13-22,27-28H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19+,20+,21-,22-,23+,24-,25+/m1/s1
InChI Key VBOMZXYQMCEYLU-XXYWQWTJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C25H41NO6
Molecular Weight 451.60 g/mol
Exact Mass 451.29338803 g/mol
Topological Polar Surface Area (TPSA) 80.60 Ų
XlogP 0.50
Atomic LogP (AlogP) 1.16
H-Bond Acceptor 7
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,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-11-ethyl-13-(hydroxymethyl)-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8968 89.68%
Caco-2 - 0.6082 60.82%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Lysosomes 0.7724 77.24%
OATP2B1 inhibitior - 0.8584 85.84%
OATP1B1 inhibitior + 0.9162 91.62%
OATP1B3 inhibitior + 0.9419 94.19%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.4869 48.69%
P-glycoprotein inhibitior - 0.8659 86.59%
P-glycoprotein substrate + 0.6135 61.35%
CYP3A4 substrate + 0.6819 68.19%
CYP2C9 substrate - 0.8149 81.49%
CYP2D6 substrate + 0.4040 40.40%
CYP3A4 inhibition - 0.8948 89.48%
CYP2C9 inhibition - 0.9003 90.03%
CYP2C19 inhibition - 0.9109 91.09%
CYP2D6 inhibition - 0.9094 90.94%
CYP1A2 inhibition - 0.9190 91.90%
CYP2C8 inhibition + 0.4643 46.43%
CYP inhibitory promiscuity - 0.9584 95.84%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6412 64.12%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9143 91.43%
Skin irritation - 0.7820 78.20%
Skin corrosion - 0.9305 93.05%
Ames mutagenesis - 0.7048 70.48%
Human Ether-a-go-go-Related Gene inhibition + 0.7442 74.42%
Micronuclear + 0.5200 52.00%
Hepatotoxicity - 0.5639 56.39%
skin sensitisation - 0.8621 86.21%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.7332 73.32%
Acute Oral Toxicity (c) III 0.5703 57.03%
Estrogen receptor binding + 0.7255 72.55%
Androgen receptor binding + 0.6859 68.59%
Thyroid receptor binding + 0.6946 69.46%
Glucocorticoid receptor binding - 0.4747 47.47%
Aromatase binding + 0.6677 66.77%
PPAR gamma + 0.6945 69.45%
Honey bee toxicity - 0.7475 74.75%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity - 0.8600 86.00%

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 99.28% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.27% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.02% 96.38%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 94.80% 95.58%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.66% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.64% 85.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.64% 92.94%
CHEMBL226 P30542 Adenosine A1 receptor 90.17% 95.93%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 89.33% 91.03%
CHEMBL1871 P10275 Androgen Receptor 89.32% 96.43%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 88.22% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.44% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.27% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.07% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.85% 100.00%
CHEMBL3820 P35557 Hexokinase type IV 84.67% 91.96%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.12% 97.28%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.96% 95.50%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.83% 95.83%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.57% 92.86%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.79% 97.14%
CHEMBL2885 P07451 Carbonic anhydrase III 82.69% 87.45%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.52% 93.04%
CHEMBL299 P17252 Protein kinase C alpha 82.19% 98.03%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 81.94% 98.99%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 81.55% 95.36%
CHEMBL230 P35354 Cyclooxygenase-2 81.45% 89.63%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 80.92% 92.38%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.01% 92.62%

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 septentrionale

Cross-Links

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PubChem 102177202
LOTUS LTS0218716
wikiData Q105283383