Thalmelatidine
PubChem CID: 56842063
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| Compound Synonyms | Thalmelatidine, 31199-55-0, DTXSID20185126, 4H-Dibenzo(de,g)quinoline, 9-(4,5-dimethoxy-2-((6,7,8,9-tetrahydro-4-methoxy-7-methyl-1,3-dioxolo(4,5-f)isoquinolin-6-yl)methyl)phenoxy)-5,6,6a,7-tetrahydro-1,2,3,10-tetramethoxy-6-methyl-, (S-(R*,R*))-, (6S)-6-((2-(((6aS)-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinolin-9-yl)oxy)-4,5-dimethoxyphenyl)methyl)-4-methoxy-7-methyl-8,9-dihydro-6H-(1,3)dioxolo(4,5-f)isoquinoline, (6S)-6-[[2-[[(6aS)-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl]oxy]-4,5-dimethoxyphenyl]methyl]-4-methoxy-7-methyl-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinoline, DTXCID30107617 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 98.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCC3C4CCCC4CCC23)C(CC2CCC3C(C2)CC2CCCC4CCCC3C42)C1 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COccc-cc[C@H]Cc6cc%10OcccOC))ccc6C[C@@H]NC)CCcc6ccOC))cc6OCO5))))))))))))))))OC)))))))))))NC)CCc6ccc%10OC)))OC)))OC |
| Heavy Atom Count | 54.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CCC(OC2CCC3C(C2)CC2NCCC4CCCC3C42)C(CC2NCCC3C2CCC2OCOC23)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6S)-6-[[2-[[(6aS)-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl]oxy]-4,5-dimethoxyphenyl]methyl]-4-methoxy-7-methyl-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinoline |
| Veber Rule | False |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 6.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H48N2O10 |
| Scaffold Graph Node Bond Level | c1ccc(Oc2ccc3c(c2)CC2NCCc4cccc-3c42)c(CC2NCCc3c2ccc2c3OCO2)c1 |
| Inchi Key | YYZACKWTIGSSRG-VMPREFPWSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | thalmelatidine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, c1cOCO1, cOC, cOc |
| Compound Name | Thalmelatidine |
| Exact Mass | 740.331 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 740.331 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 740.8 |
| 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/C42H48N2O10/c1-43-12-10-24-27(19-35(48-6)40-39(24)52-21-53-40)28(43)15-23-17-31(45-3)33(47-5)20-30(23)54-34-16-22-14-29-36-25(11-13-44(29)2)38(49-7)42(51-9)41(50-8)37(36)26(22)18-32(34)46-4/h16-20,28-29H,10-15,21H2,1-9H3/t28-,29-/m0/s1 |
| Smiles | CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=CC(=C(C=C5C[C@H]6C7=CC(=C8C(=C7CCN6C)OCO8)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 Thalictrum Minus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729