(6aS)-8-[2-hydroxy-5-[[(1S)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol
PubChem CID: 102274097
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCCC2CC1CCCC(C2CCCC3C2CC2CCCC4CCCC3C42)C1 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COccc-cc[C@H]Cc6cc%10O))cccccc6O))))C[C@@H]NC)CCcc6ccO)cc6)OC))))))))))))))))))NC)CCc6ccc%10OC)))OC)))OC |
| Heavy Atom Count | 49.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CCC2C(C1)CCNC2CC1CCCC(C2CCCC3C2CC2NCCC4CCCC3C42)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6aS)-8-[2-hydroxy-5-[[(1S)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 5.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H44N2O8 |
| Scaffold Graph Node Bond Level | c1cc(CC2NCCc3ccccc32)cc(-c2cccc3c2CC2NCCc4cccc-3c42)c1 |
| Inchi Key | HELOFLQDAYUREM-NSOVKSMOSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | uskudaramine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, cO, cOC |
| Compound Name | (6aS)-8-[2-hydroxy-5-[[(1S)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol |
| Exact Mass | 668.31 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 668.31 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 668.8 |
| 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/C39H44N2O8/c1-40-12-10-21-16-31(45-3)30(43)18-23(21)27(40)15-20-8-9-29(42)26(14-20)33-24-17-28-34-22(11-13-41(28)2)37(47-5)39(49-7)38(48-6)35(34)25(24)19-32(46-4)36(33)44/h8-9,14,16,18-19,27-28,42-44H,10-13,15,17H2,1-7H3/t27-,28-/m0/s1 |
| Smiles | CN1CCC2=C3[C@@H]1CC4=C(C(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)O)C5=C(C=CC(=C5)C[C@H]6C7=CC(=C(C=C7CCN6C)OC)O)O |
| 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