PlantaeDB Logo
Login Sign-up

Tyraminoporpine

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 ebef5255-67a4-4967-9b85-d9aafe3af39b
Taxonomy Alkaloids and derivatives > Isoaporphines > Oxoisoaporphines
IUPAC Name 10-[2-(4-hydroxyphenyl)ethylamino]-5,11,12-trimethoxy-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one
SMILES (Canonical) COC1=CC2=C(C=C1)C3=NC=CC4=C3C(=C(C(=C4OC)OC)NCCC5=CC=C(C=C5)O)C2=O
SMILES (Isomeric) COC1=CC2=C(C=C1)C3=NC=CC4=C3C(=C(C(=C4OC)OC)NCCC5=CC=C(C=C5)O)C2=O
InChI InChI=1S/C27H24N2O5/c1-32-17-8-9-18-20(14-17)25(31)22-21-19(11-13-28-23(18)21)26(33-2)27(34-3)24(22)29-12-10-15-4-6-16(30)7-5-15/h4-9,11,13-14,29-30H,10,12H2,1-3H3
InChI Key IXBCBSBEBBIYDT-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

Top
Molecular Formula C27H24N2O5
Molecular Weight 456.50 g/mol
Exact Mass 456.16852187 g/mol
Topological Polar Surface Area (TPSA) 89.90 Ų
XlogP 5.30
Atomic LogP (AlogP) 4.83
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

Top
10-(2-(4-hydroxyphenyl)ethylamino)-5,11,12-trimethoxy-16-azatetracyclo(7.7.1.02,7.013,17)heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one
10-[2-(4-hydroxyphenyl)ethylamino]-5,11,12-trimethoxy-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one
RefChem:192687
CHEMBL1651050

2D Structure

Top
2D Structure of Tyraminoporpine

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9262 92.62%
Caco-2 + 0.5202 52.02%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Nucleus 0.5052 50.52%
OATP2B1 inhibitior - 0.8626 86.26%
OATP1B1 inhibitior + 0.8760 87.60%
OATP1B3 inhibitior + 0.9388 93.88%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9677 96.77%
P-glycoprotein inhibitior + 0.9329 93.29%
P-glycoprotein substrate + 0.7854 78.54%
CYP3A4 substrate + 0.6809 68.09%
CYP2C9 substrate - 0.8016 80.16%
CYP2D6 substrate - 0.7159 71.59%
CYP3A4 inhibition + 0.7571 75.71%
CYP2C9 inhibition - 0.5559 55.59%
CYP2C19 inhibition + 0.7298 72.98%
CYP2D6 inhibition - 0.6813 68.13%
CYP1A2 inhibition + 0.5467 54.67%
CYP2C8 inhibition + 0.8913 89.13%
CYP inhibitory promiscuity + 0.6460 64.60%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6663 66.63%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9146 91.46%
Skin irritation - 0.7984 79.84%
Skin corrosion - 0.9389 93.89%
Ames mutagenesis + 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8202 82.02%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.9145 91.45%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7745 77.45%
Acute Oral Toxicity (c) III 0.6899 68.99%
Estrogen receptor binding + 0.9083 90.83%
Androgen receptor binding + 0.8714 87.14%
Thyroid receptor binding + 0.7949 79.49%
Glucocorticoid receptor binding + 0.9229 92.29%
Aromatase binding + 0.6670 66.70%
PPAR gamma + 0.8254 82.54%
Honey bee toxicity - 0.7552 75.52%
Biodegradation - 1.0000 100.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity - 0.8292 82.92%

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
CHEMBL240 Q12809 HERG 99.45% 89.76%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.01% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.11% 91.49%
CHEMBL2581 P07339 Cathepsin D 97.80% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.81% 94.00%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 96.78% 96.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.73% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.17% 99.17%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.32% 95.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.44% 86.33%
CHEMBL2535 P11166 Glucose transporter 90.69% 98.75%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 90.11% 96.67%
CHEMBL4208 P20618 Proteasome component C5 89.74% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.42% 85.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.79% 99.15%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 88.48% 93.10%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.61% 89.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 86.06% 92.67%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 85.67% 92.29%
CHEMBL5747 Q92793 CREB-binding protein 85.22% 95.12%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.39% 95.89%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.41% 94.00%
CHEMBL1907 P15144 Aminopeptidase N 83.19% 93.31%
CHEMBL255 P29275 Adenosine A2b receptor 81.60% 98.59%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 81.32% 95.34%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.14% 86.92%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 80.55% 93.24%

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.
Menispermum dauricum

Cross-Links

Top
PubChem 15489513
NPASS NPC132385
LOTUS LTS0071576
wikiData Q105122006