3-hydroxy-4,5,6-trimethoxyspiro[1,3-dihydroindole-2,3'-2H-isoindole]-1'-one
PubChem CID: 10545230
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.1 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2(CC3CCCCC3C2)C2CCCCC12 |
| Deep Smiles | COccOC))cccc6OC)))CO)CN5)NC=O)cc5cccc6 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Isoindoles and derivatives |
| Scaffold Graph Node Level | OC1NC2(CC3CCCCC3N2)C2CCCCC12 |
| Classyfire Subclass | Isoindolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 532.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-hydroxy-4,5,6-trimethoxyspiro[1,3-dihydroindole-2,3'-2H-isoindole]-1'-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H18N2O5 |
| Scaffold Graph Node Bond Level | O=C1NC2(Cc3ccccc3N2)c2ccccc21 |
| Inchi Key | LWLYVFOFEPMXSH-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | (z)-ocimenone |
| Esol Class | Soluble |
| Functional Groups | CO, cNC1(C)ccC(=O)N1, cOC |
| Compound Name | 3-hydroxy-4,5,6-trimethoxyspiro[1,3-dihydroindole-2,3'-2H-isoindole]-1'-one |
| Exact Mass | 342.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.122 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 342.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H18N2O5/c1-23-12-8-11-13(15(25-3)14(12)24-2)16(21)18(19-11)10-7-5-4-6-9(10)17(22)20-18/h4-8,16,19,21H,1-3H3,(H,20,22) |
| Smiles | COC1=C(C(=C2C(C3(C4=CC=CC=C4C(=O)N3)NC2=C1)O)OC)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Anthranilic acid alkaloids |
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FOUND_INto/from Tagetes Lucida (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698767 - 7. Outgoing r'ship
FOUND_INto/from Tagetes Minuta (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699633 - 8. Outgoing r'ship
FOUND_INto/from Tagetes Tenuifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698767