3,4,6,7-Tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol
PubChem CID: 13942807
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3C4CCCCC4C4CCCCC4C3CC2C1 |
| Np Classifier Class | Indolizidine alkaloids |
| Deep Smiles | COcccccc6OC))))cCNCCCC5Cc9cc%13cOC))cOC))cc6)))))))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)C1CCCCC1C1CN3CCCC3CC21 |
| Classyfire Subclass | Phenanthroindolizidines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 604.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H27NO5 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)c1c(c3ccccc32)CN2CCCC2C1 |
| Inchi Key | MGVIWPMJQXPEDE-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 14-hydroxyiso-tylocrebrine, 14-hydroxyisotylocrebrine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CO, cOC |
| Compound Name | 3,4,6,7-Tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol |
| Exact Mass | 409.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 409.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 409.5 |
| 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/C24H27NO5/c1-27-18-8-7-13-21-16(12-25-9-5-6-17(25)23(21)26)14-10-19(28-2)20(29-3)11-15(14)22(13)24(18)30-4/h7-8,10-11,17,23,26H,5-6,9,12H2,1-4H3 |
| Smiles | COC1=C(C2=C(C=C1)C3=C(CN4CCCC4C3O)C5=CC(=C(C=C52)OC)OC)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Tylophora Hirsuta (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Tylophora Indica (Plant) Rel Props:Reference:ISBN:9788172363093