Thalicarpine

Details

• Internal ID: 19e6a4b1-43d4-41d8-841e-a9964e4ada62
• Taxonomy: Alkaloids and derivatives > Aporphines
• IUPAC Name: (6aS)-9-[2-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4,5-dimethoxyphenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
• 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)OC)OC
• SMILES (Isomeric): CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC)OC)OC
• InChI: InChI=1S/C41H48N2O8/c1-42-12-10-23-16-32(44-3)34(46-5)20-27(23)29(42)15-26-19-33(45-4)36(48-7)22-31(26)51-37-18-25-14-30-39-24(11-13-43(30)2)17-38(49-8)41(50-9)40(39)28(25)21-35(37)47-6/h16-22,29-30H,10-15H2,1-9H3/t29-,30-/m0/s1
• InChI Key: ZCTJIMXXSXQXRI-KYJUHHDHSA-N
• Popularity: 76 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₄₈N₂O₈
• Molecular Weight: 696.80 g/mol
• Exact Mass: 696.34106649 g/mol
• Topological Polar Surface Area (TPSA): 80.30 Ų
• XlogP: 6.70

Synonyms

• Thaliblastine
• Taliblastine
• 5373-42-2
• Thalicarpin
• Taliblastin
• NY-IV-34-1
• CHEBI:9509
• NSC68075
• NSC-68075
• TBL
• 8X1D791RF6
• NY IV-34-1
• NSC 68075
• En 125-214
• 4H-Dibenzo(de,g)quinoline, 9-(4,5-dimethoxy-2-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-, (S-(R*,R*))-
• (6aS)-9-(2-{[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-4,5-dimethoxyphenoxy)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
• (6aS)-9-(2-{[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-4,5-dimethoxyphenoxy)-1,2,10-trimethoxyaporphine
• (S)-9-(2-(((S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl)-4,5-dimethoxyphenoxy)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
• UNII-8X1D791RF6
• 4H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-9-(4,5-dimethoxy-2-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-1,2,10-trimethoxy-6-methyl-
• NSC 68075; Taliblastine; Thaliblastine
• THALICARPINE [MI]
• SCHEMBL674828
• CHEMBL507100
• NY IV34 1
• DTXSID90202011
• BDBM50480321
• 6aalpha-Aporphine, 9-((4,5-dimethoxy-alpha-(1beta,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolyl)-o-tolyl)oxy)-1,2,10-trimethoxy-
• NCI60_028786
• C09655
• Q27108417
• (6AS)-9-(4,5-DIMETHOXY-2-(((1S)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-1-ISOQUINOLINYL)METHYL)PHENOXY)-5,6,6A,7-TETRAHYDRO-1,2,10-TRIMETHOXY-6-METHYL-4H-DIBENZO(DE,G)QUINOLINE
• (6aS)-9-[2-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4,5-dimethoxyphenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
• [2-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4,5-dimethoxy-phenoxy]-trimethoxy-methyl-[?]
• 4H-Dibenzo[de, 5,6,6a,7-tetrahydro-9-[4,5-dimethoxy-2-[(1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl]phenoxy]-1,2,10-trimethoxy-6-methyl-
• 4H-Dibenzo[de, 9-[4,5-dimethoxy-2-[(1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl]phenoxy]-5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-, [S-(R*,R*)]-
• 4H-Dibenzo[de,g]quinoline, 9-[4,5-dimethoxy-2-[[(1S)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]-5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-, (6aS)-
• 6a.alpha.-Aporphine,5-dimethoxy-.alpha.-((S)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolyl)-o-tolyl]oxy]-1,2,10-trimethoxy-
• 6a.alpha.-Aporphine,5-dimethoxy-.alpha.-(1.beta.,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolyl)-o-tolyl]oxy]-1,2,10-trimethoxy-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

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	99.31%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.33%	85.14%
CHEMBL217	P14416	Dopamine D2 receptor	96.01%	95.62%
CHEMBL2056	P21728	Dopamine D1 receptor	93.47%	91.00%
CHEMBL2581	P07339	Cathepsin D	93.24%	98.95%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	93.19%	91.79%
CHEMBL5747	Q92793	CREB-binding protein	92.54%	95.12%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	92.28%	89.62%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.33%	95.17%
CHEMBL261	P00915	Carbonic anhydrase I	89.90%	96.76%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.48%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.90%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.82%	95.89%
CHEMBL2535	P11166	Glucose transporter	87.45%	98.75%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.96%	91.03%
CHEMBL3438	Q05513	Protein kinase C zeta	86.68%	88.48%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.57%	99.17%
CHEMBL4208	P20618	Proteasome component C5	85.45%	90.00%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	85.44%	92.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.94%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.75%	95.89%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.28%	93.99%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	83.13%	95.34%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	82.75%	96.86%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.42%	94.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.34%	89.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.19%	92.94%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.86%	82.38%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	80.79%	90.95%

Plants that contains it

• Solanum lycopersicum
• Thalictrum alpinum
• Thalictrum dasycarpum
• Thalictrum foliolosum
• Thalictrum minus
• Thalictrum revolutum

Cross-Links

• PubChem: 21470
• LOTUS: LTS0215837
• wikiData: Q27108417