Thalmelatine
PubChem CID: 133562520
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| Compound Synonyms | THALMELATINE |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 91.3 |
| Hydrogen Bond Donor Count | 1.0 |
| 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))ccc6CCc%10cc%14OcccOC))ccc6C[C@H]NC)CCcc6ccO)cc6)OC))))))))))))))OC)))))))))))NC)CC6 |
| Heavy Atom Count | 50.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CCC(OC2CCC3C(C2)CC2NCCC4CCCC3C42)C(CC2NCCC3CCCCC32)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1R)-1-[[4,5-dimethoxy-2-[(1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl)oxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 6.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H46N2O8 |
| Scaffold Graph Node Bond Level | c1ccc(Oc2ccc3c(c2)CC2NCCc4cccc-3c42)c(CC2NCCc3ccccc32)c1 |
| Inchi Key | XNEFHBQMDWILRU-FICMROCWSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | thalmelatine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, cO, cOC, cOc |
| Compound Name | Thalmelatine |
| Exact Mass | 682.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 682.325 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 682.8 |
| 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/C40H46N2O8/c1-41-11-9-22-15-32(44-3)30(43)19-26(22)28(41)14-25-18-33(45-4)35(47-6)21-31(25)50-36-17-24-13-29-38-23(10-12-42(29)2)16-37(48-7)40(49-8)39(38)27(24)20-34(36)46-5/h15-21,28-29,43H,9-14H2,1-8H3/t28-,29?/m1/s1 |
| Smiles | CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3OC4=C(C=C5C(=C4)CC6C7=C5C(=C(C=C7CCN6C)OC)OC)OC)OC)OC)O)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 Foetidum (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Thalictrum Minus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729