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Thaligosinine

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 804306a5-03df-4be2-b5a2-74fbc30c8003
Taxonomy Phenylpropanoids and polyketides > Tannins
IUPAC Name (1S,14S)-19,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18(33),19,21,24,26,31-dodecaen-6-ol
SMILES (Canonical) CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)O)OC5=CC=C(CC6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)OC)C=C5)OC
SMILES (Isomeric) CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC(=C(C=C4)O)OC5=CC=C(C[C@H]6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)OC)C=C5)OC
InChI InChI=1S/C38H42N2O7/c1-39-15-13-24-20-32(42-3)33-21-27(24)28(39)18-23-9-12-30(41)31(19-23)46-25-10-7-22(8-11-25)17-29-34-26(14-16-40(29)2)35(43-4)37(44-5)38(45-6)36(34)47-33/h7-12,19-21,28-29,41H,13-18H2,1-6H3/t28-,29-/m0/s1
InChI Key FTJWFYHGYQHIHS-VMPREFPWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H42N2O7
Molecular Weight 638.70 g/mol
Exact Mass 638.29920168 g/mol
Topological Polar Surface Area (TPSA) 82.10 Ų
XlogP 6.30
Atomic LogP (AlogP) 6.87
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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Thalisopidine 5-methyl ether
CHEMBL503002

2D Structure

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2D Structure of Thaligosinine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7901 79.01%
Caco-2 + 0.6074 60.74%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.4599 45.99%
OATP2B1 inhibitior - 0.8570 85.70%
OATP1B1 inhibitior + 0.9364 93.64%
OATP1B3 inhibitior + 0.9413 94.13%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9972 99.72%
P-glycoprotein inhibitior + 0.9326 93.26%
P-glycoprotein substrate + 0.6139 61.39%
CYP3A4 substrate + 0.6850 68.50%
CYP2C9 substrate + 0.7890 78.90%
CYP2D6 substrate + 0.7253 72.53%
CYP3A4 inhibition - 0.8371 83.71%
CYP2C9 inhibition - 0.9602 96.02%
CYP2C19 inhibition - 0.9187 91.87%
CYP2D6 inhibition - 0.9064 90.64%
CYP1A2 inhibition - 0.9250 92.50%
CYP2C8 inhibition + 0.6302 63.02%
CYP inhibitory promiscuity - 0.9678 96.78%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6353 63.53%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9394 93.94%
Skin irritation - 0.7918 79.18%
Skin corrosion - 0.9519 95.19%
Ames mutagenesis + 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9105 91.05%
Micronuclear - 0.5000 50.00%
Hepatotoxicity - 0.9000 90.00%
skin sensitisation - 0.8882 88.82%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.8425 84.25%
Acute Oral Toxicity (c) III 0.7132 71.32%
Estrogen receptor binding + 0.7541 75.41%
Androgen receptor binding + 0.7239 72.39%
Thyroid receptor binding + 0.6276 62.76%
Glucocorticoid receptor binding + 0.8385 83.85%
Aromatase binding + 0.6345 63.45%
PPAR gamma + 0.6009 60.09%
Honey bee toxicity - 0.7439 74.39%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6800 68.00%
Fish aquatic toxicity + 0.8096 80.96%

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 99.08% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.46% 91.11%
CHEMBL2056 P21728 Dopamine D1 receptor 96.50% 91.00%
CHEMBL217 P14416 Dopamine D2 receptor 94.50% 95.62%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.03% 93.40%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.62% 93.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.12% 94.45%
CHEMBL2581 P07339 Cathepsin D 88.43% 98.95%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 88.00% 82.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.43% 95.56%
CHEMBL2535 P11166 Glucose transporter 86.37% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.29% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.28% 86.33%
CHEMBL4208 P20618 Proteasome component C5 85.63% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.94% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.99% 91.03%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.63% 89.62%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 83.41% 93.65%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.85% 90.71%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 82.61% 80.78%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.43% 89.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.20% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.78% 99.17%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 81.72% 95.53%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 81.55% 90.95%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.54% 100.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.67% 99.15%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.34% 92.94%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 80.27% 95.34%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.15% 94.00%

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.
Coleonema pulchellum
Tamarix chinensis
Thalictrum fargesii
Thalictrum foetidum
Thalictrum isopyroides

Cross-Links

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PubChem 44584028
NPASS NPC212237
LOTUS LTS0051055
wikiData Q105001086