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Thalisopidine

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 c9c2a27b-5dfb-4417-b5f2-e8d0c5bf990b
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (1S,14S)-20,21,25-trimethoxy-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-dodecaene-6,19-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H40N2O7/c1-38-14-12-23-19-31(42-3)32-20-26(23)27(38)17-22-8-11-29(40)30(18-22)45-24-9-6-21(7-10-24)16-28-33-25(13-15-39(28)2)34(41)36(43-4)37(44-5)35(33)46-32/h6-11,18-20,27-28,40-41H,12-17H2,1-5H3/t27-,28-/m0/s1
InChI Key AFIKQDOXLXLVDZ-NSOVKSMOSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C37H40N2O7
Molecular Weight 624.70 g/mol
Exact Mass 624.28355162 g/mol
Topological Polar Surface Area (TPSA) 93.10 Ų
XlogP 6.00
Atomic LogP (AlogP) 6.57
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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(1S,14S)-20,21,25-trimethoxy-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-dodecaene-6,19-diol
(1S,14S)-20,21,25-trimethoxy-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-dodecaene-6,19-diol
RefChem:189078
26989-49-1
CHEMBL2262645

2D Structure

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2D Structure of Thalisopidine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7091 70.91%
Caco-2 + 0.5460 54.60%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.4697 46.97%
OATP2B1 inhibitior - 0.8596 85.96%
OATP1B1 inhibitior + 0.9279 92.79%
OATP1B3 inhibitior + 0.9354 93.54%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9973 99.73%
P-glycoprotein inhibitior + 0.9276 92.76%
P-glycoprotein substrate + 0.6304 63.04%
CYP3A4 substrate + 0.6933 69.33%
CYP2C9 substrate + 0.7890 78.90%
CYP2D6 substrate + 0.7253 72.53%
CYP3A4 inhibition - 0.8837 88.37%
CYP2C9 inhibition - 0.9002 90.02%
CYP2C19 inhibition - 0.8946 89.46%
CYP2D6 inhibition - 0.8921 89.21%
CYP1A2 inhibition - 0.8729 87.29%
CYP2C8 inhibition + 0.6717 67.17%
CYP inhibitory promiscuity - 0.9743 97.43%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6443 64.43%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9374 93.74%
Skin irritation - 0.7731 77.31%
Skin corrosion - 0.9490 94.90%
Ames mutagenesis + 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8787 87.87%
Micronuclear + 0.6100 61.00%
Hepatotoxicity - 0.9125 91.25%
skin sensitisation - 0.8907 89.07%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.8878 88.78%
Acute Oral Toxicity (c) III 0.6291 62.91%
Estrogen receptor binding + 0.7970 79.70%
Androgen receptor binding + 0.7242 72.42%
Thyroid receptor binding + 0.6307 63.07%
Glucocorticoid receptor binding + 0.8207 82.07%
Aromatase binding + 0.6495 64.95%
PPAR gamma + 0.6361 63.61%
Honey bee toxicity - 0.7511 75.11%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6700 67.00%
Fish aquatic toxicity + 0.8459 84.59%

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 99.05% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.59% 91.11%
CHEMBL2056 P21728 Dopamine D1 receptor 96.84% 91.00%
CHEMBL217 P14416 Dopamine D2 receptor 94.64% 95.62%
CHEMBL3192 Q9BY41 Histone deacetylase 8 93.16% 93.99%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 92.40% 93.40%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.18% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.68% 95.56%
CHEMBL2581 P07339 Cathepsin D 89.52% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.57% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.33% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 88.16% 82.38%
CHEMBL2535 P11166 Glucose transporter 87.81% 98.75%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.94% 91.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.73% 86.33%
CHEMBL4208 P20618 Proteasome component C5 86.65% 90.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.73% 89.62%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.26% 90.71%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 83.70% 95.34%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.10% 94.00%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 83.07% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.72% 89.50%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.63% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.85% 99.17%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 81.43% 93.65%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 81.36% 90.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.92% 92.94%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 80.20% 95.78%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.05% 100.00%

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.
Thalictrum fargesii
Thalictrum isopyroides

Cross-Links

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PubChem 76319466
LOTUS LTS0216711
wikiData Q104911247