(5aR,11bS,11cS)-9,10-dimethoxy-1-methyl-1-oxido-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-1-ium-7-one
PubChem CID: 14109783
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| Compound Synonyms | (5aR,11bS,11cS)-9,10-dimethoxy-1-methyl-1-oxido-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-1-ium-7-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3CCCC3C2C2CCCCC12 |
| Np Classifier Class | Indolizidine alkaloids, Amarylidaceae alkaloids |
| Deep Smiles | COcccccc6OC))))C=O)O[C@H][C@@H]6[C@H]C=CC6))CC[N+]5[O-])C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Amaryllidaceae alkaloids |
| Scaffold Graph Node Level | OC1OC2CCC3CCNC3C2C2CCCCC12 |
| Classyfire Subclass | Homolycorine-type amaryllidaceae alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 564.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (5aR,11bS,11cS)-9,10-dimethoxy-1-methyl-1-oxido-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-1-ium-7-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H21NO5 |
| Scaffold Graph Node Bond Level | O=C1OC2CC=C3CC[NH2+]C3C2c2ccccc21 |
| Inchi Key | LAEQLQRWNDLBBU-KNFXUPHZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | homolycorine n-oxide |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, C[N+](C)(C)[O-], cC(=O)OC, cOC |
| Compound Name | (5aR,11bS,11cS)-9,10-dimethoxy-1-methyl-1-oxido-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-1-ium-7-one |
| Exact Mass | 331.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 331.142 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 331.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H21NO5/c1-19(21)7-6-10-4-5-13-16(17(10)19)11-8-14(22-2)15(23-3)9-12(11)18(20)24-13/h4,8-9,13,16-17H,5-7H2,1-3H3/t13-,16-,17-,19?/m1/s1 |
| Smiles | C[N+]1(CCC2=CC[C@@H]3[C@H]([C@@H]21)C4=CC(=C(C=C4C(=O)O3)OC)OC)[O-] |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids, Lysine alkaloids |
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FOUND_INto/from Lycoris Radiata (Plant) Rel Props:Reference:ISBN:9788185042145