PlantaeDB Logo
Login Sign-up

Alstiphyllanine B

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 d2f051af-6352-4242-89f7-1b7d58f10e17
Taxonomy Alkaloids and derivatives > Corynanthean-type alkaloids
IUPAC Name methyl (1R,9S,11S,14E,15S,17S,19R)-19-[(3,4-dimethoxybenzoyl)oxymethyl]-14-ethylidene-6-methoxy-2,12-dimethyl-18-oxa-2-aza-12-azoniahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3(8),4,6-triene-19-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H39N2O8/c1-8-19-17-35(3)27-15-22(19)31(30(37)41-7,18-42-29(36)20-9-12-25(39-5)26(13-20)40-6)32-16-28(35)43-33(27,32)34(2)24-11-10-21(38-4)14-23(24)32/h8-14,22,27-28H,15-18H2,1-7H3/q+1/b19-8-/t22-,27-,28-,31-,32-,33-,35?/m0/s1
InChI Key FEWCKFKZLJXUMP-GMHDAERMSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C33H39N2O8+
Molecular Weight 591.70 g/mol
Exact Mass 591.27064121 g/mol
Topological Polar Surface Area (TPSA) 92.80 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.67
H-Bond Acceptor 9
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

Top
CHEMBL555254

2D Structure

Top
2D Structure of Alstiphyllanine B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5849 58.49%
Caco-2 - 0.7120 71.20%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Nucleus 0.3271 32.71%
OATP2B1 inhibitior - 0.5698 56.98%
OATP1B1 inhibitior + 0.8368 83.68%
OATP1B3 inhibitior + 0.9203 92.03%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9856 98.56%
P-glycoprotein inhibitior + 0.9264 92.64%
P-glycoprotein substrate + 0.7365 73.65%
CYP3A4 substrate + 0.7171 71.71%
CYP2C9 substrate - 0.7986 79.86%
CYP2D6 substrate - 0.8258 82.58%
CYP3A4 inhibition - 0.8629 86.29%
CYP2C9 inhibition - 0.8229 82.29%
CYP2C19 inhibition - 0.7916 79.16%
CYP2D6 inhibition - 0.9067 90.67%
CYP1A2 inhibition - 0.8173 81.73%
CYP2C8 inhibition + 0.7922 79.22%
CYP inhibitory promiscuity - 0.7314 73.14%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.4792 47.92%
Eye corrosion - 0.9850 98.50%
Eye irritation - 0.9176 91.76%
Skin irritation - 0.7724 77.24%
Skin corrosion - 0.9322 93.22%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8218 82.18%
Micronuclear + 0.6300 63.00%
Hepatotoxicity - 0.5694 56.94%
skin sensitisation - 0.8641 86.41%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.9118 91.18%
Acute Oral Toxicity (c) III 0.6545 65.45%
Estrogen receptor binding + 0.8061 80.61%
Androgen receptor binding + 0.7883 78.83%
Thyroid receptor binding + 0.6957 69.57%
Glucocorticoid receptor binding + 0.8486 84.86%
Aromatase binding + 0.6500 65.00%
PPAR gamma + 0.6781 67.81%
Honey bee toxicity - 0.7557 75.57%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9885 98.85%

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 99.12% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.90% 86.33%
CHEMBL4208 P20618 Proteasome component C5 94.21% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.02% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 92.41% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 92.27% 91.07%
CHEMBL2243 O00519 Anandamide amidohydrolase 90.77% 97.53%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.39% 95.89%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 89.98% 85.83%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.32% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.04% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.95% 97.09%
CHEMBL2535 P11166 Glucose transporter 87.28% 98.75%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.73% 96.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.33% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.28% 95.89%
CHEMBL240 Q12809 HERG 86.20% 89.76%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 85.64% 87.16%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.61% 91.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.61% 97.14%
CHEMBL205 P00918 Carbonic anhydrase II 85.49% 98.44%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.61% 92.94%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.08% 91.11%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.05% 97.21%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.72% 85.31%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.40% 95.83%
CHEMBL5028 O14672 ADAM10 81.66% 97.50%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.99% 86.92%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.63% 92.62%
CHEMBL261 P00915 Carbonic anhydrase I 80.56% 96.76%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 80.25% 97.31%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.21% 89.00%

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.
Alstonia macrophylla

Cross-Links

Top
PubChem 45270514
LOTUS LTS0140313
wikiData Q104994240