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Thalifaberine

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 66d396c3-7df2-4074-b53d-b252fe1792f7
Taxonomy Alkaloids and derivatives > Aporphines
IUPAC Name (6aS)-8-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-1,2,3,9,10-pentamethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
SMILES (Canonical) CN1CCC2=C3C1CC4=C(C(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC)OC5=CC=C(C=C5)CC6C7=CC(=C(C=C7CCN6C)OC)OC
SMILES (Isomeric) CN1CCC2=C3[C@@H]1CC4=C(C(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC)OC5=CC=C(C=C5)C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC
InChI InChI=1S/C41H48N2O8/c1-42-16-14-24-19-32(44-3)33(45-4)21-27(24)30(42)18-23-10-12-25(13-11-23)51-38-29-20-31-35-26(15-17-43(31)2)37(47-6)41(50-9)40(49-8)36(35)28(29)22-34(46-5)39(38)48-7/h10-13,19,21-22,30-31H,14-18,20H2,1-9H3/t30-,31-/m0/s1
InChI Key RRKYSGHTIGWTJQ-CONSDPRKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H48N2O8
Molecular Weight 696.80 g/mol
Exact Mass 696.34106649 g/mol
Topological Polar Surface Area (TPSA) 80.30 Ų
XlogP 6.70
Atomic LogP (AlogP) 7.06
H-Bond Acceptor 10
H-Bond Donor 0
Rotatable Bonds 11

Synonyms

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88313-32-0
(+)-Thalifaberine
CHEMBL498913
DTXSID801008055
4H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-1,2,3,9,10-pentamethoxy-6-methyl-8-(4-(((1S)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-, (6aS)-
4H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-1,2,3,9,10-pentamethoxy-6-methyl-8-(4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-, (S-(R*,R*))-
8-{4-[(6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}-1,2,3,9,10-pentamethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline

2D Structure

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2D Structure of Thalifaberine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9128 91.28%
Caco-2 - 0.7108 71.08%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5564 55.64%
OATP2B1 inhibitior - 0.6997 69.97%
OATP1B1 inhibitior + 0.8785 87.85%
OATP1B3 inhibitior + 0.9361 93.61%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.9949 99.49%
P-glycoprotein inhibitior + 0.9218 92.18%
P-glycoprotein substrate + 0.5962 59.62%
CYP3A4 substrate + 0.7424 74.24%
CYP2C9 substrate + 0.7825 78.25%
CYP2D6 substrate + 0.8198 81.98%
CYP3A4 inhibition - 0.8890 88.90%
CYP2C9 inhibition - 0.9775 97.75%
CYP2C19 inhibition - 0.9685 96.85%
CYP2D6 inhibition - 0.8439 84.39%
CYP1A2 inhibition - 0.9220 92.20%
CYP2C8 inhibition + 0.7777 77.77%
CYP inhibitory promiscuity - 0.9188 91.88%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6456 64.56%
Eye corrosion - 0.9924 99.24%
Eye irritation - 0.9250 92.50%
Skin irritation - 0.7975 79.75%
Skin corrosion - 0.9493 94.93%
Ames mutagenesis + 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9294 92.94%
Micronuclear - 0.5600 56.00%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation - 0.9041 90.41%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.8189 81.89%
Acute Oral Toxicity (c) III 0.7763 77.63%
Estrogen receptor binding + 0.7777 77.77%
Androgen receptor binding + 0.7487 74.87%
Thyroid receptor binding + 0.5842 58.42%
Glucocorticoid receptor binding + 0.8247 82.47%
Aromatase binding + 0.6774 67.74%
PPAR gamma + 0.7288 72.88%
Honey bee toxicity - 0.7621 76.21%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.7300 73.00%
Fish aquatic toxicity + 0.8538 85.38%

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 99.41% 96.09%
CHEMBL5747 Q92793 CREB-binding protein 98.28% 95.12%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 96.84% 95.89%
CHEMBL217 P14416 Dopamine D2 receptor 96.62% 95.62%
CHEMBL2581 P07339 Cathepsin D 96.38% 98.95%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 95.26% 95.34%
CHEMBL2056 P21728 Dopamine D1 receptor 95.12% 91.00%
CHEMBL4208 P20618 Proteasome component C5 94.03% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.53% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.49% 95.89%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 93.25% 91.79%
CHEMBL2535 P11166 Glucose transporter 92.96% 98.75%
CHEMBL261 P00915 Carbonic anhydrase I 92.86% 96.76%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 91.38% 95.53%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.17% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.30% 86.33%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.97% 91.03%
CHEMBL2243 O00519 Anandamide amidohydrolase 88.78% 97.53%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.67% 95.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.57% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.26% 97.25%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 88.23% 90.95%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 87.83% 92.68%
CHEMBL240 Q12809 HERG 87.49% 89.76%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.38% 93.40%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 87.26% 83.14%
CHEMBL3474 P14555 Phospholipase A2 group IIA 86.40% 94.05%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.59% 92.62%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.50% 93.99%
CHEMBL4040 P28482 MAP kinase ERK2 84.74% 83.82%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 84.26% 95.78%
CHEMBL3438 Q05513 Protein kinase C zeta 83.97% 88.48%
CHEMBL4302 P08183 P-glycoprotein 1 83.48% 92.98%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.41% 95.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.30% 82.38%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 82.06% 96.09%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 81.94% 91.43%
CHEMBL2337 P48067 Glycine transporter 1 81.73% 95.45%
CHEMBL1913 P09619 Platelet-derived growth factor receptor beta 81.43% 95.70%
CHEMBL5406 Q86X55 Histone-arginine methyltransferase CARM1 81.31% 94.33%
CHEMBL3902 P09211 Glutathione S-transferase Pi 80.33% 93.81%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.22% 96.67%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 80.22% 93.65%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.21% 91.11%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 80.16% 96.86%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.14% 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 159246
LOTUS LTS0184931
wikiData Q83004387