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Thalidezine

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 ab7fc08d-d8c4-4447-a22b-003987a3c183
Taxonomy Lignans, neolignans and related compounds
IUPAC Name 9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaen-19-ol
SMILES (Canonical) CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)O)OC)OC
SMILES (Isomeric) CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)O)OC)OC
InChI InChI=1S/C38H42N2O7/c1-39-15-13-24-20-31(43-4)33-21-27(24)28(39)17-22-7-10-25(11-8-22)46-32-19-23(9-12-30(32)42-3)18-29-34-26(14-16-40(29)2)35(41)37(44-5)38(45-6)36(34)47-33/h7-12,19-21,28-29,41H,13-18H2,1-6H3
InChI Key UYNHKOIUEXICNQ-UHFFFAOYSA-N
Popularity 6 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 6.00
Atomic LogP (AlogP) 6.87
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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18251-36-0
9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaen-19-ol
DTXSID20313346
NSC269188
NSC-269188

2D Structure

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2D Structure of Thalidezine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8149 81.49%
Caco-2 + 0.6573 65.73%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.4519 45.19%
OATP2B1 inhibitior - 0.7157 71.57%
OATP1B1 inhibitior + 0.9223 92.23%
OATP1B3 inhibitior + 0.9343 93.43%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.9331 93.31%
P-glycoprotein substrate + 0.6478 64.78%
CYP3A4 substrate + 0.6928 69.28%
CYP2C9 substrate + 0.7890 78.90%
CYP2D6 substrate + 0.7253 72.53%
CYP3A4 inhibition - 0.8446 84.46%
CYP2C9 inhibition - 0.9107 91.07%
CYP2C19 inhibition - 0.9172 91.72%
CYP2D6 inhibition - 0.8956 89.56%
CYP1A2 inhibition - 0.8784 87.84%
CYP2C8 inhibition + 0.6723 67.23%
CYP inhibitory promiscuity - 0.9779 97.79%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6539 65.39%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9388 93.88%
Skin irritation - 0.7661 76.61%
Skin corrosion - 0.9489 94.89%
Ames mutagenesis + 0.7163 71.63%
Human Ether-a-go-go-Related Gene inhibition + 0.9239 92.39%
Micronuclear + 0.5900 59.00%
Hepatotoxicity - 0.9250 92.50%
skin sensitisation - 0.8921 89.21%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.9110 91.10%
Acute Oral Toxicity (c) III 0.6628 66.28%
Estrogen receptor binding + 0.7549 75.49%
Androgen receptor binding + 0.7232 72.32%
Thyroid receptor binding + 0.6629 66.29%
Glucocorticoid receptor binding + 0.8427 84.27%
Aromatase binding + 0.6467 64.67%
PPAR gamma + 0.5747 57.47%
Honey bee toxicity - 0.7592 75.92%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6700 67.00%
Fish aquatic toxicity + 0.8375 83.75%

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 99.17% 96.09%
CHEMBL2056 P21728 Dopamine D1 receptor 96.83% 91.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.79% 91.11%
CHEMBL217 P14416 Dopamine D2 receptor 94.67% 95.62%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.89% 93.99%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.27% 93.40%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.23% 94.45%
CHEMBL2581 P07339 Cathepsin D 90.16% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.25% 86.33%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 88.96% 82.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.95% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.54% 95.89%
CHEMBL2535 P11166 Glucose transporter 88.03% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.65% 89.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.64% 89.62%
CHEMBL4208 P20618 Proteasome component C5 85.08% 90.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 84.93% 95.78%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.78% 95.89%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.58% 89.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.49% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.22% 90.71%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 83.09% 90.95%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 83.07% 100.00%
CHEMBL4302 P08183 P-glycoprotein 1 82.68% 92.98%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 82.31% 95.34%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.73% 99.17%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.67% 91.03%
CHEMBL5747 Q92793 CREB-binding protein 80.89% 95.12%
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 delavayi
Thalictrum fendleri
Thalictrum foetidum
Thalictrum longistylum
Thalictrum podocarpum
Thalictrum sultanabadense

Cross-Links

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PubChem 320711
LOTUS LTS0160258
wikiData Q72508127