PlantaeDB Logo
Login Sign-up

Royleinine

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 b7c45a97-69c8-4c84-8843-ae79dce4cbb8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name (1S,2R,3R,4S,5S,6S,8R,9R,10R,13R,16S,17R,18R)-11-ethyl-6,16,18-trimethoxy-13-methyl-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)C
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)C
InChI InChI=1S/C24H39NO5/c1-6-25-11-22(2)8-7-15(29-4)24-13-9-12-14(28-3)10-23(27,16(13)18(12)26)17(21(24)25)19(30-5)20(22)24/h12-21,26-27H,6-11H2,1-5H3/t12-,13-,14+,15+,16-,17+,18+,19+,20-,21-,22+,23-,24+/m1/s1
InChI Key FEOORLCKDHTOCS-SMCICNQZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C24H39NO5
Molecular Weight 421.60 g/mol
Exact Mass 421.28282334 g/mol
Topological Polar Surface Area (TPSA) 71.40 Ų
XlogP 1.20
Atomic LogP (AlogP) 1.53
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Royleinine

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8105 81.05%
Caco-2 + 0.5139 51.39%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Lysosomes 0.7486 74.86%
OATP2B1 inhibitior - 0.8574 85.74%
OATP1B1 inhibitior + 0.9264 92.64%
OATP1B3 inhibitior + 0.9436 94.36%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.5783 57.83%
P-glycoprotein inhibitior - 0.8706 87.06%
P-glycoprotein substrate + 0.6000 60.00%
CYP3A4 substrate + 0.6946 69.46%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.4514 45.14%
CYP3A4 inhibition - 0.9534 95.34%
CYP2C9 inhibition - 0.9070 90.70%
CYP2C19 inhibition - 0.9025 90.25%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition - 0.9236 92.36%
CYP2C8 inhibition + 0.4567 45.67%
CYP inhibitory promiscuity - 0.9675 96.75%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6337 63.37%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.9297 92.97%
Skin irritation - 0.7699 76.99%
Skin corrosion - 0.9220 92.20%
Ames mutagenesis - 0.5770 57.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3756 37.56%
Micronuclear - 0.5300 53.00%
Hepatotoxicity - 0.6226 62.26%
skin sensitisation - 0.8646 86.46%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.8277 82.77%
Acute Oral Toxicity (c) III 0.4877 48.77%
Estrogen receptor binding + 0.6622 66.22%
Androgen receptor binding + 0.6558 65.58%
Thyroid receptor binding + 0.7239 72.39%
Glucocorticoid receptor binding - 0.4648 46.48%
Aromatase binding + 0.6906 69.06%
PPAR gamma + 0.6070 60.70%
Honey bee toxicity - 0.6813 68.13%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity - 0.6509 65.09%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.57% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.82% 97.25%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 98.19% 95.58%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.43% 85.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.54% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.54% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 92.81% 95.93%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.41% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.73% 94.45%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 91.06% 91.03%
CHEMBL1871 P10275 Androgen Receptor 90.77% 96.43%
CHEMBL204 P00734 Thrombin 89.93% 96.01%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.56% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.38% 100.00%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 87.89% 98.99%
CHEMBL221 P23219 Cyclooxygenase-1 87.00% 90.17%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.55% 97.28%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 86.10% 100.00%
CHEMBL4040 P28482 MAP kinase ERK2 85.81% 83.82%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 84.49% 95.36%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 84.32% 94.78%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.85% 92.86%
CHEMBL3820 P35557 Hexokinase type IV 83.30% 91.96%
CHEMBL228 P31645 Serotonin transporter 83.26% 95.51%
CHEMBL2581 P07339 Cathepsin D 82.43% 98.95%
CHEMBL4073 P09237 Matrix metalloproteinase 7 82.14% 97.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.13% 97.14%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 82.11% 87.16%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.98% 96.77%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.22% 92.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.00% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.68% 82.38%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.63% 100.00%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 80.31% 88.81%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.28% 97.50%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 80.02% 99.00%

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.
Delphinium roylei
Stemona japonica

Cross-Links

Top
PubChem 101076550
NPASS NPC127749
LOTUS LTS0194010
wikiData Q104994091