3,7-Dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-ol
PubChem CID: 6426879
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 41.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3C4CCCCC4C4CCCCC4C3CC2C1 |
| Np Classifier Class | Indolizidine alkaloids |
| Deep Smiles | COcccccc6)cccO)ccc6cc%10CCCCCN5C9)))))))))))OC |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)C1CCCCC1C1CN3CCCC3CC21 |
| Classyfire Subclass | Phenanthroindolizidines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-ol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H23NO3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)c1c(c3ccccc32)CN2CCCC2C1 |
| Inchi Key | DACRWRGHESRUQW-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | tyloindicine e |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, cO, cOC |
| Compound Name | 3,7-Dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-ol |
| Exact Mass | 349.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 349.168 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 349.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H23NO3/c1-25-14-5-6-15-16-8-13-4-3-7-23(13)12-20(16)19-11-22(26-2)21(24)10-18(19)17(15)9-14/h5-6,9-11,13,24H,3-4,7-8,12H2,1-2H3 |
| Smiles | COC1=CC2=C(C=C1)C3=C(CN4CCCC4C3)C5=CC(=C(C=C52)O)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 Indica (Plant) Rel Props:Reference:ISBN:9788185042145