PlantaeDB Logo
Login Sign-up

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

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

Top
Internal ID d49e6228-065c-4d9f-8d31-c2a55eb92d75
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name N-[15-[1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-4-hydroxy-3,5-dimethoxy-N-methylbenzamide
SMILES (Canonical) CC(C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)CO)N(C)C(=O)C6=CC(=C(C(=C6)OC)O)OC)C)C)N(C)C
SMILES (Isomeric) CC(C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)CO)N(C)C(=O)C6=CC(=C(C(=C6)OC)O)OC)C)C)N(C)C
InChI InChI=1S/C36H56N2O5/c1-22(37(5)6)24-12-14-34(4)28-11-10-27-32(2,21-39)29(13-15-35(27)20-36(28,35)17-16-33(24,34)3)38(7)31(41)23-18-25(42-8)30(40)26(19-23)43-9/h18-19,22,24,27-29,39-40H,10-17,20-21H2,1-9H3
InChI Key HIEGBZPNSCMIJU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C36H56N2O5
Molecular Weight 596.80 g/mol
Exact Mass 596.41892289 g/mol
Topological Polar Surface Area (TPSA) 82.50 Ų
XlogP 7.00
Atomic LogP (AlogP) 6.21
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

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

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9434 94.34%
Caco-2 - 0.7791 77.91%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7524 75.24%
OATP2B1 inhibitior - 0.5699 56.99%
OATP1B1 inhibitior + 0.8091 80.91%
OATP1B3 inhibitior + 0.9245 92.45%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9277 92.77%
P-glycoprotein inhibitior + 0.7317 73.17%
P-glycoprotein substrate + 0.5998 59.98%
CYP3A4 substrate + 0.6812 68.12%
CYP2C9 substrate - 0.8003 80.03%
CYP2D6 substrate + 0.3498 34.98%
CYP3A4 inhibition - 0.5878 58.78%
CYP2C9 inhibition - 0.7275 72.75%
CYP2C19 inhibition - 0.7729 77.29%
CYP2D6 inhibition - 0.8367 83.67%
CYP1A2 inhibition - 0.8010 80.10%
CYP2C8 inhibition + 0.5919 59.19%
CYP inhibitory promiscuity - 0.5980 59.80%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6774 67.74%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.9134 91.34%
Skin irritation - 0.7743 77.43%
Skin corrosion - 0.9312 93.12%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4831 48.31%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.6638 66.38%
skin sensitisation - 0.8581 85.81%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.8786 87.86%
Acute Oral Toxicity (c) III 0.6359 63.59%
Estrogen receptor binding + 0.7639 76.39%
Androgen receptor binding + 0.7711 77.11%
Thyroid receptor binding + 0.5335 53.35%
Glucocorticoid receptor binding + 0.7194 71.94%
Aromatase binding + 0.7691 76.91%
PPAR gamma + 0.6705 67.05%
Honey bee toxicity - 0.8078 80.78%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6733 67.33%
Fish aquatic toxicity + 0.9740 97.40%

Targets

Top

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 98.29% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.77% 96.09%
CHEMBL204 P00734 Thrombin 95.98% 96.01%
CHEMBL3492 P49721 Proteasome Macropain subunit 94.09% 90.24%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 92.04% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.89% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.84% 97.25%
CHEMBL1255126 O15151 Protein Mdm4 91.78% 90.20%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.29% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.83% 95.56%
CHEMBL2535 P11166 Glucose transporter 89.73% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.90% 95.89%
CHEMBL4208 P20618 Proteasome component C5 88.88% 90.00%
CHEMBL2581 P07339 Cathepsin D 88.00% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.58% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.10% 91.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.22% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 84.10% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.76% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.66% 93.00%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 83.56% 83.57%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.27% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.14% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.04% 96.95%

Plants that contains it

Top
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 papillosa

Cross-Links

Top
PubChem 85111136
LOTUS LTS0156276
wikiData Q104888357