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N-[15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-4-hydroxy-3,5-dimethoxybenzamide

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 2595639c-b97f-4f06-a2fe-ddb5940c581c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name N-[15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-4-hydroxy-3,5-dimethoxybenzamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H54N2O6/c1-20(37(5)6)28-22(39)17-33(4)26-10-9-25-31(2,19-38)27(11-12-34(25)18-35(26,34)14-13-32(28,33)3)36-30(41)21-15-23(42-7)29(40)24(16-21)43-8/h15-16,20,22,25-28,38-40H,9-14,17-19H2,1-8H3,(H,36,41)
InChI Key DLMNMDWSPBXDSA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H54N2O6
Molecular Weight 598.80 g/mol
Exact Mass 598.39818745 g/mol
Topological Polar Surface Area (TPSA) 111.00 Ų
XlogP 6.20
Atomic LogP (AlogP) 4.84
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-4-hydroxy-3,5-dimethoxybenzamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9607 96.07%
Caco-2 - 0.8177 81.77%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.5249 52.49%
OATP2B1 inhibitior - 0.5679 56.79%
OATP1B1 inhibitior + 0.8130 81.30%
OATP1B3 inhibitior + 0.9253 92.53%
MATE1 inhibitior - 0.9266 92.66%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8233 82.33%
P-glycoprotein inhibitior + 0.6837 68.37%
P-glycoprotein substrate + 0.6848 68.48%
CYP3A4 substrate + 0.6919 69.19%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6576 65.76%
CYP3A4 inhibition - 0.6012 60.12%
CYP2C9 inhibition - 0.7213 72.13%
CYP2C19 inhibition - 0.7876 78.76%
CYP2D6 inhibition - 0.8132 81.32%
CYP1A2 inhibition - 0.8300 83.00%
CYP2C8 inhibition + 0.5526 55.26%
CYP inhibitory promiscuity - 0.6695 66.95%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6983 69.83%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9148 91.48%
Skin irritation - 0.7669 76.69%
Skin corrosion - 0.9272 92.72%
Ames mutagenesis - 0.5782 57.82%
Human Ether-a-go-go-Related Gene inhibition - 0.4446 44.46%
Micronuclear + 0.6000 60.00%
Hepatotoxicity - 0.6532 65.32%
skin sensitisation - 0.8623 86.23%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.9069 90.69%
Acute Oral Toxicity (c) III 0.6122 61.22%
Estrogen receptor binding + 0.7746 77.46%
Androgen receptor binding + 0.7684 76.84%
Thyroid receptor binding + 0.5492 54.92%
Glucocorticoid receptor binding + 0.7407 74.07%
Aromatase binding + 0.7838 78.38%
PPAR gamma + 0.6997 69.97%
Honey bee toxicity - 0.7508 75.08%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6833 68.33%
Fish aquatic toxicity + 0.9301 93.01%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.36% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.03% 96.09%
CHEMBL1255126 O15151 Protein Mdm4 92.35% 90.20%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 92.20% 91.03%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 91.15% 83.57%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.06% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.02% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.88% 95.89%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.28% 98.75%
CHEMBL340 P08684 Cytochrome P450 3A4 89.04% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.13% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.96% 89.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 87.96% 89.67%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.97% 97.25%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.39% 96.95%
CHEMBL2581 P07339 Cathepsin D 86.25% 98.95%
CHEMBL204 P00734 Thrombin 85.96% 96.01%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.86% 92.88%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.20% 94.45%
CHEMBL2535 P11166 Glucose transporter 85.17% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.12% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.80% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.45% 90.71%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.33% 96.61%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.32% 96.90%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.76% 94.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.95% 100.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.61% 89.34%
CHEMBL221 P23219 Cyclooxygenase-1 81.35% 90.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.20% 91.07%
CHEMBL236 P41143 Delta opioid receptor 80.64% 99.35%

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.
Buxus microphylla

Cross-Links

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PubChem 13969566
LOTUS LTS0187942
wikiData Q104984463