PlantaeDB Logo
Login Sign-up

(1S,3R,6S,8R,11S,12S,15S,16R)-N,N,7,7,12,16-hexamethyl-15-[(1S)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine

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 eacd4b8a-1699-44bd-a560-082059514948
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1S,3R,6S,8R,11S,12S,15S,16R)-N,N,7,7,12,16-hexamethyl-15-[(1S)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H48N2/c1-18(28-6)19-11-13-25(5)21-10-9-20-23(2,3)22(29(7)8)12-14-26(20)17-27(21,26)16-15-24(19,25)4/h18-22,28H,9-17H2,1-8H3/t18-,19+,20-,21-,22-,24+,25-,26+,27-/m0/s1
InChI Key RXSFCOUBKQSZFV-QGSMACLHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C27H48N2
Molecular Weight 400.70 g/mol
Exact Mass 400.381749540 g/mol
Topological Polar Surface Area (TPSA) 15.30 Ų
XlogP 7.00
Atomic LogP (AlogP) 5.96
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1S,3R,6S,8R,11S,12S,15S,16R)-N,N,7,7,12,16-hexamethyl-15-[(1S)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9776 97.76%
Caco-2 - 0.5306 53.06%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.6714 67.14%
Subcellular localzation Lysosomes 0.7613 76.13%
OATP2B1 inhibitior - 0.8590 85.90%
OATP1B1 inhibitior + 0.8812 88.12%
OATP1B3 inhibitior + 0.9404 94.04%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior - 0.6994 69.94%
P-glycoprotein inhibitior - 0.7413 74.13%
P-glycoprotein substrate - 0.5936 59.36%
CYP3A4 substrate + 0.6338 63.38%
CYP2C9 substrate - 0.7890 78.90%
CYP2D6 substrate + 0.5936 59.36%
CYP3A4 inhibition + 0.6055 60.55%
CYP2C9 inhibition - 0.8294 82.94%
CYP2C19 inhibition - 0.8325 83.25%
CYP2D6 inhibition - 0.8778 87.78%
CYP1A2 inhibition - 0.8478 84.78%
CYP2C8 inhibition - 0.7569 75.69%
CYP inhibitory promiscuity - 0.6182 61.82%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6327 63.27%
Eye corrosion - 0.9617 96.17%
Eye irritation - 0.9407 94.07%
Skin irritation - 0.6705 67.05%
Skin corrosion - 0.5661 56.61%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3720 37.20%
Micronuclear - 0.7600 76.00%
Hepatotoxicity + 0.5036 50.36%
skin sensitisation - 0.7788 77.88%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.5552 55.52%
Acute Oral Toxicity (c) III 0.6059 60.59%
Estrogen receptor binding + 0.8938 89.38%
Androgen receptor binding + 0.7058 70.58%
Thyroid receptor binding + 0.7077 70.77%
Glucocorticoid receptor binding + 0.7566 75.66%
Aromatase binding + 0.7942 79.42%
PPAR gamma - 0.5482 54.82%
Honey bee toxicity - 0.6041 60.41%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9873 98.73%

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
CHEMBL3837 P07711 Cathepsin L 95.87% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.24% 96.09%
CHEMBL3492 P49721 Proteasome Macropain subunit 90.81% 90.24%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 89.96% 95.58%
CHEMBL233 P35372 Mu opioid receptor 89.56% 97.93%
CHEMBL2996 Q05655 Protein kinase C delta 89.35% 97.79%
CHEMBL4302 P08183 P-glycoprotein 1 88.91% 92.98%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.71% 96.38%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 88.51% 95.34%
CHEMBL204 P00734 Thrombin 88.51% 96.01%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.24% 91.03%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 87.95% 83.57%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.85% 92.86%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.69% 97.25%
CHEMBL1914 P06276 Butyrylcholinesterase 87.10% 95.00%
CHEMBL268 P43235 Cathepsin K 86.98% 96.85%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.36% 92.88%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.25% 98.75%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 85.49% 97.47%
CHEMBL5203 P33316 dUTP pyrophosphatase 85.42% 99.18%
CHEMBL4072 P07858 Cathepsin B 85.26% 93.67%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.62% 97.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.48% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.44% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.81% 96.77%
CHEMBL2581 P07339 Cathepsin D 82.80% 98.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.33% 97.14%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 82.10% 99.17%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.09% 85.11%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 81.91% 94.78%
CHEMBL2801 Q13557 CaM kinase II delta 81.87% 84.49%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.68% 95.71%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 81.32% 98.99%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.27% 85.31%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.28% 98.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.01% 97.09%

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 sempervirens

Cross-Links

Top
PubChem 162914530
LOTUS LTS0228313
wikiData Q105247269