PlantaeDB Logo
Login Sign-up

Alangicine

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 80415432-849a-4947-9679-102dfa51c747
Taxonomy Alkaloids and derivatives > Emetine alkaloids
IUPAC Name (2R,3R,11bS)-3-ethyl-2-[(6-hydroxy-7-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-8-ol
SMILES (Canonical) CCC1CN2CCC3=C(C(=C(C=C3C2CC1CC4=NCCC5=CC(=C(C=C54)OC)O)OC)OC)O
SMILES (Isomeric) CC[C@H]1CN2CCC3=C(C(=C(C=C3[C@@H]2C[C@@H]1CC4=NCCC5=CC(=C(C=C54)OC)O)OC)OC)O
InChI InChI=1S/C28H36N2O5/c1-5-16-15-30-9-7-19-21(14-26(34-3)28(35-4)27(19)32)23(30)11-18(16)10-22-20-13-25(33-2)24(31)12-17(20)6-8-29-22/h12-14,16,18,23,31-32H,5-11,15H2,1-4H3/t16-,18-,23-/m0/s1
InChI Key RVJBPTBCDSPZDC-CEXJFXJFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C28H36N2O5
Molecular Weight 480.60 g/mol
Exact Mass 480.26242225 g/mol
Topological Polar Surface Area (TPSA) 83.80 Ų
XlogP 3.90
Atomic LogP (AlogP) 4.50
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

Top
16531-04-7
(2R,3R,11bS)-3-ethyl-2-(6-hydroxy-7-methoxy-3,4-dihydroisoquinolin-1-ylmethyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-8-ol
C09327
CHEBI:2535
DTXSID40420086
Q27105711
7',10,11-trimethoxy-1',2'-didehydroemetan-6',9-diol

2D Structure

Top
2D Structure of Alangicine

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7846 78.46%
Caco-2 - 0.5253 52.53%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6905 69.05%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8859 88.59%
OATP1B3 inhibitior + 0.9174 91.74%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9291 92.91%
P-glycoprotein inhibitior + 0.6424 64.24%
P-glycoprotein substrate + 0.7527 75.27%
CYP3A4 substrate + 0.6843 68.43%
CYP2C9 substrate - 0.8101 81.01%
CYP2D6 substrate + 0.4880 48.80%
CYP3A4 inhibition - 0.8621 86.21%
CYP2C9 inhibition - 0.9147 91.47%
CYP2C19 inhibition - 0.9025 90.25%
CYP2D6 inhibition - 0.6308 63.08%
CYP1A2 inhibition - 0.8698 86.98%
CYP2C8 inhibition + 0.6478 64.78%
CYP inhibitory promiscuity - 0.9511 95.11%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6762 67.62%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9637 96.37%
Skin irritation - 0.7691 76.91%
Skin corrosion - 0.9374 93.74%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9161 91.61%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8747 87.47%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8656 86.56%
Acute Oral Toxicity (c) III 0.6457 64.57%
Estrogen receptor binding + 0.8489 84.89%
Androgen receptor binding + 0.6837 68.37%
Thyroid receptor binding + 0.6719 67.19%
Glucocorticoid receptor binding + 0.7738 77.38%
Aromatase binding + 0.6863 68.63%
PPAR gamma + 0.5671 56.71%
Honey bee toxicity - 0.7949 79.49%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5951 59.51%
Fish aquatic toxicity + 0.8167 81.67%

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 99.43% 96.09%
CHEMBL5747 Q92793 CREB-binding protein 96.47% 95.12%
CHEMBL261 P00915 Carbonic anhydrase I 95.27% 96.76%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.12% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.67% 85.14%
CHEMBL2581 P07339 Cathepsin D 93.96% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.78% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.12% 86.33%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 90.98% 92.68%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.07% 93.40%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.65% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.41% 95.89%
CHEMBL217 P14416 Dopamine D2 receptor 88.80% 95.62%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 88.60% 82.38%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.30% 99.17%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 87.65% 96.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.54% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.43% 94.00%
CHEMBL3438 Q05513 Protein kinase C zeta 87.02% 88.48%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.24% 93.99%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 85.80% 91.79%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.69% 91.03%
CHEMBL2094108 P49354 Protein farnesyltransferase 84.84% 97.92%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.59% 95.17%
CHEMBL4302 P08183 P-glycoprotein 1 83.35% 92.98%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.21% 97.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.57% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.65% 92.62%

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.
There are no matching plants.

Cross-Links

Top
PubChem 442158
LOTUS LTS0247070
wikiData Q27105711