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6,16,18-Trimethoxy-13-(methoxymethyl)-11-propyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9-triol

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 03e9df3b-652f-47bd-8944-3b5c19212550
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name 6,16,18-trimethoxy-13-(methoxymethyl)-11-propyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H43NO7/c1-6-9-27-12-23(13-31-2)8-7-17(33-4)25-15-10-14-16(32-3)11-24(29,18(15)19(14)28)26(30,22(25)27)21(34-5)20(23)25/h14-22,28-30H,6-13H2,1-5H3
InChI Key NJQRWGTXZYFFKU-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C26H43NO7
Molecular Weight 481.60 g/mol
Exact Mass 481.30395271 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP -0.10
Atomic LogP (AlogP) 0.66
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6,16,18-Trimethoxy-13-(methoxymethyl)-11-propyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6058 60.58%
Caco-2 - 0.6571 65.71%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Lysosomes 0.6604 66.04%
OATP2B1 inhibitior - 0.8586 85.86%
OATP1B1 inhibitior + 0.9052 90.52%
OATP1B3 inhibitior + 0.9408 94.08%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.5733 57.33%
P-glycoprotein inhibitior - 0.8860 88.60%
P-glycoprotein substrate + 0.6714 67.14%
CYP3A4 substrate + 0.7238 72.38%
CYP2C9 substrate - 0.8202 82.02%
CYP2D6 substrate + 0.3924 39.24%
CYP3A4 inhibition - 0.9110 91.10%
CYP2C9 inhibition - 0.9041 90.41%
CYP2C19 inhibition - 0.9070 90.70%
CYP2D6 inhibition - 0.9172 91.72%
CYP1A2 inhibition - 0.9473 94.73%
CYP2C8 inhibition + 0.6003 60.03%
CYP inhibitory promiscuity - 0.9743 97.43%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6139 61.39%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9169 91.69%
Skin irritation - 0.7679 76.79%
Skin corrosion - 0.9310 93.10%
Ames mutagenesis - 0.6634 66.34%
Human Ether-a-go-go-Related Gene inhibition + 0.6540 65.40%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.6991 69.91%
skin sensitisation - 0.8599 85.99%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8191 81.91%
Acute Oral Toxicity (c) III 0.4062 40.62%
Estrogen receptor binding + 0.7238 72.38%
Androgen receptor binding + 0.7240 72.40%
Thyroid receptor binding + 0.6396 63.96%
Glucocorticoid receptor binding - 0.5355 53.55%
Aromatase binding + 0.6959 69.59%
PPAR gamma + 0.6157 61.57%
Honey bee toxicity - 0.7424 74.24%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity - 0.7184 71.84%

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 99.44% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.34% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.07% 85.14%
CHEMBL226 P30542 Adenosine A1 receptor 95.67% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.98% 97.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 90.84% 95.58%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 90.34% 91.03%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 89.77% 95.36%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.19% 96.38%
CHEMBL259 P32245 Melanocortin receptor 4 88.50% 95.38%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 87.55% 92.38%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.47% 96.61%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.83% 92.62%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.24% 100.00%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 86.20% 95.52%
CHEMBL204 P00734 Thrombin 85.55% 96.01%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.86% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.81% 95.89%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.36% 95.17%
CHEMBL2581 P07339 Cathepsin D 83.28% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 82.58% 90.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.26% 97.14%
CHEMBL2996 Q05655 Protein kinase C delta 82.22% 97.79%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.97% 89.62%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.85% 97.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.44% 97.28%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 80.44% 91.79%
CHEMBL230 P35354 Cyclooxygenase-2 80.40% 89.63%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.28% 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.
There are no matching plants.

Cross-Links

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PubChem 163060858
LOTUS LTS0069879
wikiData Q105180270