Tylophorinidine
PubChem CID: 161749
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| Compound Synonyms | Tylophorinidine, 32523-69-6, (13aS,14S)-3,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizine-6,14-diol, CHEMBL250854, DTXSID20186239, Tylophorinidin, (13aS,14S)-3,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro(10,9-f)indolizine-6,14-diol, SCHEMBL19534276, DTXCID80108730, 3,7-Dimethoxy-9,11,12,13,13a,14-hexahydrodibenzo(f,H)pyrrolo(1,2-b)isoquinoline-6,14-diol-, (13aS-trans)-, 3,7-Dimethoxy-9,11,12,13,13a,14-hexahydrodibenzo[f,H]pyrrolo[1,2-b]isoquinoline-6,14-diol-, (13aS-trans)-, Dibenzo(f,h)pyrrolo(1,2-b)isoquinoline-6,14-diol, 9,11,12,13,13a,14-hexahydro-3,7-dimethoxy-, (13aS-trans)-, BDBM50213931, TYLOPHORIDICINE A(), 98+% |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3C4CCCCC4C4CCCCC4C3CC2C1 |
| Np Classifier Class | Indolizidine alkaloids |
| Deep Smiles | COcccccc6)cccO)ccc6cc%10[C@H]O)[C@@H]CCCN5C9)))))))))))OC |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)C1CCCCC1C1CN3CCCC3CC21 |
| Classyfire Subclass | Phenanthroindolizidines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 544.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (13aS,14S)-3,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizine-6,14-diol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H23NO4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)c1c(c3ccccc32)CN2CCCC2C1 |
| Inchi Key | CMFIDYCYVJWPPL-PGRDOPGGSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | tylophorinidine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CO, cO, cOC |
| Compound Name | Tylophorinidine |
| Exact Mass | 365.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 365.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 365.4 |
| 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/C22H23NO4/c1-26-12-5-6-13-14(8-12)15-9-19(24)20(27-2)10-16(15)17-11-23-7-3-4-18(23)22(25)21(13)17/h5-6,8-10,18,22,24-25H,3-4,7,11H2,1-2H3/t18-,22+/m0/s1 |
| Smiles | COC1=CC2=C(C=C1)C3=C(CN4CCC[C@H]4[C@H]3O)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 Telosma Pallida (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Tylophora Indica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
FOUND_INto/from Tylophora Ovata (Plant) Rel Props:Reference:ISBN:9788185042084