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Thalbadensine

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 88726aaf-105e-4042-8a4a-846952e47398
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (12S,25S)-5,31-dimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.029,33]hexatriaconta-1(31),3(8),4,6,14(36),15,17(35),19,21,23(34),29,32-dodecaene-4,20-diol
SMILES (Canonical) CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)O)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)O)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=CC(=C(C(=C7CCN6C)O3)O)OC)C=C5)OC
InChI InChI=1S/C36H38N2O6/c1-37-13-11-23-18-32(41-3)33-19-26(23)28(37)16-22-7-10-30(39)31(17-22)43-24-8-5-21(6-9-24)15-29-27-20-34(42-4)35(40)36(44-33)25(27)12-14-38(29)2/h5-10,17-20,28-29,39-40H,11-16H2,1-4H3/t28-,29-/m0/s1
InChI Key ZRNIZOULGIUTLR-VMPREFPWSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C36H38N2O6
Molecular Weight 594.70 g/mol
Exact Mass 594.27298694 g/mol
Topological Polar Surface Area (TPSA) 83.90 Ų
XlogP 6.00
Atomic LogP (AlogP) 6.56
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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66834-86-4
Thalbadenzine
DTXSID10216958

2D Structure

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2D Structure of Thalbadensine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6596 65.96%
Caco-2 - 0.5160 51.60%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.4026 40.26%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9281 92.81%
OATP1B3 inhibitior + 0.9461 94.61%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9928 99.28%
P-glycoprotein inhibitior + 0.9342 93.42%
P-glycoprotein substrate + 0.6612 66.12%
CYP3A4 substrate + 0.6689 66.89%
CYP2C9 substrate + 0.7890 78.90%
CYP2D6 substrate + 0.7253 72.53%
CYP3A4 inhibition - 0.9075 90.75%
CYP2C9 inhibition - 0.9394 93.94%
CYP2C19 inhibition - 0.9289 92.89%
CYP2D6 inhibition - 0.9225 92.25%
CYP1A2 inhibition - 0.8298 82.98%
CYP2C8 inhibition + 0.5719 57.19%
CYP inhibitory promiscuity - 0.9568 95.68%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6566 65.66%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9360 93.60%
Skin irritation - 0.7798 77.98%
Skin corrosion - 0.9490 94.90%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9072 90.72%
Micronuclear + 0.5900 59.00%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.8892 88.92%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.7848 78.48%
Acute Oral Toxicity (c) III 0.6770 67.70%
Estrogen receptor binding + 0.8083 80.83%
Androgen receptor binding + 0.7137 71.37%
Thyroid receptor binding + 0.6251 62.51%
Glucocorticoid receptor binding + 0.8650 86.50%
Aromatase binding + 0.6126 61.26%
PPAR gamma + 0.6780 67.80%
Honey bee toxicity - 0.7136 71.36%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.8359 83.59%

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 99.39% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.63% 91.11%
CHEMBL2056 P21728 Dopamine D1 receptor 95.54% 91.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 93.02% 93.99%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.85% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.85% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.38% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.94% 94.45%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.82% 93.40%
CHEMBL1951 P21397 Monoamine oxidase A 89.19% 91.49%
CHEMBL2581 P07339 Cathepsin D 89.11% 98.95%
CHEMBL217 P14416 Dopamine D2 receptor 88.33% 95.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.26% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.28% 92.94%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.01% 90.71%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.01% 91.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.97% 86.33%
CHEMBL2535 P11166 Glucose transporter 85.96% 98.75%
CHEMBL4208 P20618 Proteasome component C5 85.24% 90.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.19% 89.62%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.15% 89.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.95% 92.62%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 81.57% 90.95%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 81.49% 80.78%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.33% 82.38%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.26% 85.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.82% 100.00%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 80.54% 95.53%

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 minus
Thalictrum sultanabadense

Cross-Links

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PubChem 181849
LOTUS LTS0111524
wikiData Q83093284