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(1S,2R,3R,4R,5S,6R,8R,9R,10R,13S,16R,17R,18S)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol

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 eb4872ef-1dcf-4218-9e7c-9f5622314294
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name (1S,2R,3R,4R,5S,6R,8R,9R,10R,13S,16R,17R,18S)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol
SMILES (Canonical) CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)OC)OC)COC
SMILES (Isomeric) CCN1C[C@@]2(CC[C@H]([C@@]34[C@@H]2[C@@H]([C@@H]([C@H]31)[C@]5(C[C@H]([C@H]6C[C@@H]4[C@@H]5[C@@H]6O)OC)O)OC)OC)COC
InChI InChI=1S/C25H41NO6/c1-6-26-11-23(12-29-2)8-7-16(31-4)25-14-9-13-15(30-3)10-24(28,17(14)19(13)27)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 DBODJJZRZFZBBD-VYPGSPFBSA-N
Popularity 0 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,4R,5S,6R,8R,9R,10R,13S,16R,17R,18S)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8399 83.99%
Caco-2 - 0.5616 56.16%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.7408 74.08%
OATP2B1 inhibitior - 0.8577 85.77%
OATP1B1 inhibitior + 0.9178 91.78%
OATP1B3 inhibitior + 0.9434 94.34%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.5998 59.98%
P-glycoprotein inhibitior - 0.8885 88.85%
P-glycoprotein substrate + 0.6526 65.26%
CYP3A4 substrate + 0.7003 70.03%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.4514 45.14%
CYP3A4 inhibition - 0.9356 93.56%
CYP2C9 inhibition - 0.8984 89.84%
CYP2C19 inhibition - 0.8889 88.89%
CYP2D6 inhibition - 0.9224 92.24%
CYP1A2 inhibition - 0.9230 92.30%
CYP2C8 inhibition + 0.5327 53.27%
CYP inhibitory promiscuity - 0.9489 94.89%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6314 63.14%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9061 90.61%
Skin irritation - 0.7772 77.72%
Skin corrosion - 0.9284 92.84%
Ames mutagenesis - 0.6170 61.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6780 67.80%
Micronuclear - 0.5300 53.00%
Hepatotoxicity - 0.6264 62.64%
skin sensitisation - 0.8608 86.08%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.7882 78.82%
Acute Oral Toxicity (c) III 0.4756 47.56%
Estrogen receptor binding + 0.7172 71.72%
Androgen receptor binding + 0.6614 66.14%
Thyroid receptor binding + 0.6581 65.81%
Glucocorticoid receptor binding - 0.4686 46.86%
Aromatase binding + 0.6639 66.39%
PPAR gamma + 0.6238 62.38%
Honey bee toxicity - 0.7495 74.95%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity - 0.6766 67.66%

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 99.46% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.10% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.92% 85.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.48% 96.38%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 96.50% 95.58%
CHEMBL226 P30542 Adenosine A1 receptor 94.71% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.00% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.50% 92.94%
CHEMBL221 P23219 Cyclooxygenase-1 91.80% 90.17%
CHEMBL1871 P10275 Androgen Receptor 90.54% 96.43%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 89.30% 91.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.83% 95.89%
CHEMBL204 P00734 Thrombin 88.30% 96.01%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.92% 100.00%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 87.44% 98.99%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.29% 97.28%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 85.42% 94.78%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.97% 100.00%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 83.86% 95.36%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.85% 97.14%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 83.76% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.73% 94.45%
CHEMBL2581 P07339 Cathepsin D 82.37% 98.95%
CHEMBL3820 P35557 Hexokinase type IV 82.07% 91.96%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 80.99% 87.16%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.98% 92.62%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.56% 97.50%
CHEMBL259 P32245 Melanocortin receptor 4 80.28% 95.38%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.24% 95.89%

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 hemsleyanum

Cross-Links

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PubChem 163067944
LOTUS LTS0114425
wikiData Q104974643