Tylophorinicine
PubChem CID: 44443369
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| Compound Synonyms | Tylophorinicine, (+)-Tylophorinicine, DCB-3501, UNII-1ICX41M16Q, 1ICX41M16Q, 87302-57-6, CHEMBL399965, Dibenzo(f,H)pyrrolo(1,2-b)isoquinolin-14-ol, 9,11,12,13,13a,14-hexahydro-2,3,6,7-tetramethoxy-, (13aS,14R)-, Dibenzo(f,H)pyrrolo(1,2-b)isoquinolin-14-ol, 9,11,12,13,13a,14-hexahydro-2,3,6,7-tetramethoxy-, (13as-cis)-, (13aS,14R)-2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro(9,10-f)indolizin-14-ol, (13aS,14R)-2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol, BDBM50213935, Q27252455, (12aS,13R)-2,3,6,7-tetramethoxy-9,10,11,12,12a,13-hexahydro-9a-aza-cyclopenta[b]triphenylen-13-ol |
|---|---|
| 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 | COccccccOC))ccc6ccc%10cc%14OC)))))[C@@H]O)[C@H]NC6)CCC5))))))))))OC |
| 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 | 2.0 |
| Iupac Name | (13aS,14R)-2,3,6,7-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 | JWHWLMNMGLICQZ-UUOWRZLLSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | tylophorinicine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CO, cOC |
| Compound Name | Tylophorinicine |
| 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/c1-27-19-8-13-14-9-20(28-2)22(30-4)11-16(14)23-17(15(13)10-21(19)29-3)12-25-7-5-6-18(25)24(23)26/h8-11,18,24,26H,5-7,12H2,1-4H3/t18-,24-/m0/s1 |
| Smiles | COC1=C(C=C2C(=C1)C3=C([C@H]([C@@H]4CCCN4C3)O)C5=CC(=C(C=C25)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 Telosma Pallida (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Tylophora Indica (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042114