5-[2-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4,5-dimethoxyphenoxy]-4,15,16-trimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one
PubChem CID: 102075720
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CC(CC3CCCCC3CC3CCCC4CCCCC43)CCC2C2CCCC3CCCC1C32 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COccc-ccOC))cOC))ccc6cC=O)c%10cc%14OcccOC))ccc6C[C@@H]NC)CCcc6ccOC))cc6)OC))))))))))))))OC)))))))))))ncc6 |
| Heavy Atom Count | 51.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | OC1C2CC(OC3CCCCC3CC3NCCC4CCCCC43)CCC2C2CCCC3CCNC1C32 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 5-[2-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4,5-dimethoxyphenoxy]-4,15,16-trimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one |
| Veber Rule | False |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 6.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H40N2O9 |
| Scaffold Graph Node Bond Level | O=C1c2cc(Oc3ccccc3CC3NCCc4ccccc43)ccc2-c2cccc3ccnc1c23 |
| Inchi Key | WSZLSQZZFDHYBW-MHZLTWQESA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | oxothalicarpine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, cC(c)=O, cOC, cOc, cnc |
| Compound Name | 5-[2-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4,5-dimethoxyphenoxy]-4,15,16-trimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one |
| Exact Mass | 692.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 692.273 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 692.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C40H40N2O9/c1-42-12-10-21-14-29(44-2)31(46-4)17-24(21)27(42)13-23-16-30(45-3)33(48-6)20-28(23)51-34-19-26-25(18-32(34)47-5)37-36-22(9-11-41-38(36)39(26)43)15-35(49-7)40(37)50-8/h9,11,14-20,27H,10,12-13H2,1-8H3/t27-/m0/s1 |
| Smiles | CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3OC4=C(C=C5C(=C4)C(=O)C6=NC=CC7=CC(=C(C5=C76)OC)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:9788172360481; ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Hernandia Nymphaeifolia (Plant) Rel Props:Reference:ISBN:9788185042084