Thalicarpine
PubChem CID: 21470
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| Compound Synonyms | THALICARPINE, Thaliblastine, 5373-42-2, Taliblastin, Taliblastine, Thalicarpin, NY-IV-34-1, CHEBI:9509, NY IV-34-1, NSC68075, NSC 68075, NSC-68075, UNII-8X1D791RF6, En 125-214, 8X1D791RF6, THALICARPINE [MI], TBL, DTXSID90202011, (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, 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, 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-, 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-, (+)-Thalicarpine, (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, (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, (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-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, (6aS)-9-(2-(((1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl)-4,5-dimethoxyphenoxy)-1,2,10-trimethoxyaporphine, (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, (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-(R*,R*))-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-4H-dibenzo(de,g)quinoline, [S-(R*,R*)]-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-4H-dibenzo[de,g]quinoline, 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-, 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-, 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-, 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-, 6a-Alpha-aporphine, 9-((4,5-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, 9-[[4,5-dimethoxy-alpha-((S)-1,2,3, 4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolyl)-o-tolyl]oxy]-1, 2,10-trimethoxy-, NSC 68075, Taliblastine, Thaliblastine, SCHEMBL674828, CHEMBL507100, NY IV34 1, DTXCID90124502, ZCTJIMXXSXQXRI-KYJUHHDHSA-N, 6a.alpha.-Aporphine, 9-((4,5-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, 9-((4,5-dimethoxy-.alpha.-(1.beta.,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolyl)-o-tolyl)oxy)-1,2,10-trimethoxy-, BDBM50480321, NCI60_028786, C09655, AK-906/20892003, BRD-K87548127-300-01-1, Q27108417, [2-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4,5-dimethoxy-phenoxy]-trimethoxy-methyl-[?], 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*))-, 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*))-, 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*))-(9CI), 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-[(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*)]-(9CI), 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*)]-(9CI), 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, 9-((4, 5-dimethoxy-alpha-(1beta,2,3,4-tetrahydro-6, 7-dimethoxy-2-methyl-1-isoquinolyl)-o-tolyl)oxy)-1,2, 10-trimethoxy-, 6a-Alpha-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-(8CI), 6a.alpha.-Aporphine, 9-[[4, 5-dimethoxy-.alpha.-(1.beta.,2,3,4-tetrahydro-6, 7-dimethoxy-2-methyl-1-isoquinolyl)-o-tolyl]oxy]-1,2, 10-trimethoxy-(8CI), 6a.alpha.-Aporphine, 9-[[4,5-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.-((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-, 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-, 6aalpha-Aporphine, 9-((4,5-dimethoxy-alpha-((S)-1,2,3, 4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolyl)-o-tolyl)oxy)-1, 2,10-trimethoxy-, 6aalpha-Aporphine, 9-((4,5-dimethoxy-alpha-((S)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolyl)-o-tolyl)oxy)-1,2,10-trimethoxy-, 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-(8CI) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCC3CCCCC32)C(CC2CCC3C(C2)CC2CCCC4CCCC3C42)C1 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COccc-ccOC))cOC))ccc6[C@H]Cc%10cc%14OcccOC))ccc6C[C@@H]NC)CCcc6ccOC))cc6)OC))))))))))))))OC)))))))))))NC)CC6 |
| Heavy Atom Count | 51.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CCC(OC2CCC3C(C2)CC2NCCC4CCCC3C42)C(CC2NCCC3CCCCC32)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| 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 |
| Veber Rule | False |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 6.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C41H48N2O8 |
| Scaffold Graph Node Bond Level | c1ccc(Oc2ccc3c(c2)CC2NCCc4cccc-3c42)c(CC2NCCc3ccccc32)c1 |
| Inchi Key | ZCTJIMXXSXQXRI-KYJUHHDHSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | thaliblastine, thalicarpine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, cOC, cOc |
| Compound Name | Thalicarpine |
| Exact Mass | 696.341 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 696.341 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 696.8 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| 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 |
| Smiles | 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 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Hernandia Guianensis (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Hernandia Nymphaeifolia (Plant) Rel Props:Reference:ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Thalictrum Alpinum (Plant) Rel Props:Reference:ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Thalictrum Foliolosum (Plant) Rel Props:Reference:ISBN:9788185042114 - 5. Outgoing r'ship
FOUND_INto/from Thalictrum Minus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729