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Thalictropine

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 e39004e2-c587-4cc0-b6bb-3c92291b631a
Taxonomy Alkaloids and derivatives > Aporphines
IUPAC Name 9-[2-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-4,5-dimethoxyphenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol
SMILES (Canonical) CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC)O)OC
SMILES (Isomeric) CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC)O)OC
InChI InChI=1S/C40H46N2O8/c1-41-11-9-22-15-31(44-3)33(46-5)19-26(22)28(41)14-25-18-32(45-4)35(48-7)21-30(25)50-36-17-24-13-29-38-23(10-12-42(29)2)16-37(49-8)40(43)39(38)27(24)20-34(36)47-6/h15-21,28-29,43H,9-14H2,1-8H3
InChI Key DRACRVAKPKYPSB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H46N2O8
Molecular Weight 682.80 g/mol
Exact Mass 682.32541643 g/mol
Topological Polar Surface Area (TPSA) 91.30 Ų
XlogP 6.30
Atomic LogP (AlogP) 6.76
H-Bond Acceptor 10
H-Bond Donor 1
Rotatable Bonds 10

Synonyms

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(+)-Thalictropine
1-DESMETHYLTHALICARPINE
39032-60-5
NSC209759
NSC 209759
9-(2-((6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydro-1-isoquinolinyl)methyl)-4,5-dimethoxyphenoxy)-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinolin-1-ol
9-(2-((6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydro-1-isoquinolinyl)methyl)-4,5-dimethoxyphenoxy)-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol
CHEMBL1974048
SCHEMBL24000003
DTXSID10959873
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Thalictropine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8904 89.04%
Caco-2 - 0.7039 70.39%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6280 62.80%
OATP2B1 inhibitior - 0.5675 56.75%
OATP1B1 inhibitior + 0.8313 83.13%
OATP1B3 inhibitior + 0.9393 93.93%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.9909 99.09%
P-glycoprotein inhibitior + 0.9160 91.60%
P-glycoprotein substrate - 0.8982 89.82%
CYP3A4 substrate + 0.6916 69.16%
CYP2C9 substrate + 0.7865 78.65%
CYP2D6 substrate + 0.7818 78.18%
CYP3A4 inhibition - 0.9200 92.00%
CYP2C9 inhibition - 0.9701 97.01%
CYP2C19 inhibition - 0.9648 96.48%
CYP2D6 inhibition - 0.8366 83.66%
CYP1A2 inhibition - 0.9026 90.26%
CYP2C8 inhibition + 0.6093 60.93%
CYP inhibitory promiscuity - 0.9534 95.34%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6697 66.97%
Eye corrosion - 0.9924 99.24%
Eye irritation - 0.9214 92.14%
Skin irritation - 0.7864 78.64%
Skin corrosion - 0.9509 95.09%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8421 84.21%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.7549 75.49%
skin sensitisation - 0.9005 90.05%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.7459 74.59%
Acute Oral Toxicity (c) III 0.8054 80.54%
Estrogen receptor binding + 0.7786 77.86%
Androgen receptor binding + 0.6987 69.87%
Thyroid receptor binding + 0.6140 61.40%
Glucocorticoid receptor binding + 0.8360 83.60%
Aromatase binding + 0.7101 71.01%
PPAR gamma + 0.7089 70.89%
Honey bee toxicity - 0.8254 82.54%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.7939 79.39%

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 99.45% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.69% 85.14%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 97.69% 91.79%
CHEMBL2581 P07339 Cathepsin D 96.49% 98.95%
CHEMBL217 P14416 Dopamine D2 receptor 96.38% 95.62%
CHEMBL2056 P21728 Dopamine D1 receptor 94.68% 91.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.07% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.47% 95.17%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.95% 92.94%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 90.83% 89.62%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.39% 92.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.32% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.13% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.82% 86.33%
CHEMBL4208 P20618 Proteasome component C5 88.18% 90.00%
CHEMBL3438 Q05513 Protein kinase C zeta 87.71% 88.48%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 87.11% 95.34%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.04% 91.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.24% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.19% 99.17%
CHEMBL2535 P11166 Glucose transporter 84.09% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.65% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 81.42% 91.49%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 81.11% 90.95%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 80.06% 92.38%

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 dioicum

Cross-Links

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PubChem 427204
LOTUS LTS0235333
wikiData Q104945638