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Thalifasine

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

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Internal ID 91049d2e-d1f9-4d13-8480-6b75f3e252b1
Taxonomy Alkaloids and derivatives > Aporphines
IUPAC Name (6aS)-8-[4-[[(1S)-5-hydroxy-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-ol
SMILES (Canonical) CN1CCC2=C3C1CC4=C(C(=C(C=C4C3=C(C(=C2O)OC)OC)OC)OC)OC5=CC=C(C=C5)CC6C7=CC(=C(C(=C7CCN6C)O)OC)OC
SMILES (Isomeric) CN1CCC2=C3[C@@H]1CC4=C(C(=C(C=C4C3=C(C(=C2O)OC)OC)OC)OC)OC5=CC=C(C=C5)C[C@H]6C7=CC(=C(C(=C7CCN6C)O)OC)OC
InChI InChI=1S/C40H46N2O9/c1-41-15-13-23-25(19-30(45-3)37(47-5)34(23)43)28(41)17-21-9-11-22(12-10-21)51-36-27-18-29-32-24(14-16-42(29)2)35(44)40(50-8)39(49-7)33(32)26(27)20-31(46-4)38(36)48-6/h9-12,19-20,28-29,43-44H,13-18H2,1-8H3/t28-,29-/m0/s1
InChI Key JKZGCTOQBIITDP-VMPREFPWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C40H46N2O9
Molecular Weight 698.80 g/mol
Exact Mass 698.32033105 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 6.47
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 10

Synonyms

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CHEMBL510732

2D Structure

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2D Structure of Thalifasine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7714 77.14%
Caco-2 - 0.7631 76.31%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5855 58.55%
OATP2B1 inhibitior - 0.5615 56.15%
OATP1B1 inhibitior + 0.8466 84.66%
OATP1B3 inhibitior + 0.9238 92.38%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9946 99.46%
P-glycoprotein inhibitior + 0.8742 87.42%
P-glycoprotein substrate + 0.6043 60.43%
CYP3A4 substrate + 0.7288 72.88%
CYP2C9 substrate + 0.7865 78.65%
CYP2D6 substrate + 0.7818 78.18%
CYP3A4 inhibition - 0.9404 94.04%
CYP2C9 inhibition - 0.9396 93.96%
CYP2C19 inhibition - 0.9462 94.62%
CYP2D6 inhibition - 0.7933 79.33%
CYP1A2 inhibition - 0.8439 84.39%
CYP2C8 inhibition + 0.8480 84.80%
CYP inhibitory promiscuity - 0.9645 96.45%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6741 67.41%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9223 92.23%
Skin irritation - 0.7725 77.25%
Skin corrosion - 0.9470 94.70%
Ames mutagenesis + 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8763 87.63%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.9026 90.26%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.8933 89.33%
Acute Oral Toxicity (c) III 0.7043 70.43%
Estrogen receptor binding + 0.7985 79.85%
Androgen receptor binding + 0.7264 72.64%
Thyroid receptor binding + 0.5956 59.56%
Glucocorticoid receptor binding + 0.7930 79.30%
Aromatase binding + 0.7101 71.01%
PPAR gamma + 0.7233 72.33%
Honey bee toxicity - 0.8173 81.73%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.7300 73.00%
Fish aquatic toxicity + 0.8482 84.82%

Targets

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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 99.39% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.94% 98.95%
CHEMBL5747 Q92793 CREB-binding protein 96.70% 95.12%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.43% 85.14%
CHEMBL4208 P20618 Proteasome component C5 96.32% 90.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.28% 91.11%
CHEMBL217 P14416 Dopamine D2 receptor 95.39% 95.62%
CHEMBL240 Q12809 HERG 95.21% 89.76%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.96% 95.89%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 94.13% 91.79%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 94.04% 95.89%
CHEMBL2535 P11166 Glucose transporter 93.50% 98.75%
CHEMBL2056 P21728 Dopamine D1 receptor 93.17% 91.00%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 92.96% 92.68%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.25% 99.17%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 91.07% 95.34%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.54% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.84% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.68% 95.56%
CHEMBL3438 Q05513 Protein kinase C zeta 89.65% 88.48%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.64% 95.17%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.82% 91.03%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 87.21% 95.53%
CHEMBL3474 P14555 Phospholipase A2 group IIA 86.40% 94.05%
CHEMBL3492 P49721 Proteasome Macropain subunit 86.22% 90.24%
CHEMBL2243 O00519 Anandamide amidohydrolase 85.93% 97.53%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.22% 92.62%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.57% 82.38%
CHEMBL261 P00915 Carbonic anhydrase I 83.22% 96.76%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.87% 93.99%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.74% 93.40%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 82.64% 95.78%
CHEMBL3820 P35557 Hexokinase type IV 81.29% 91.96%
CHEMBL4040 P28482 MAP kinase ERK2 80.79% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.31% 94.45%

Plants that contains it

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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.
Thalictrum faberi

Cross-Links

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PubChem 10372546
LOTUS LTS0015991
wikiData Q105130583