(+/-)-Antofine
PubChem CID: 5316514
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| Compound Synonyms | Tylophorine B, (+/-)-Antofine, 2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine, 2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro(9,10-f)indolizine, CHEMBL244969, SCHEMBL13222735 |
|---|---|
| Topological Polar Surface Area | 30.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 528.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C23H25NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NCVWJDISIZHFQS-UHFFFAOYSA-N |
| Fcsp3 | 0.391304347826087 |
| Logs | -4.423 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.607 |
| Compound Name | (+/-)-Antofine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 363.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 363.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 363.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.277937103703704 |
| Inchi | InChI=1S/C23H25NO3/c1-25-15-6-7-16-18(10-15)20-12-23(27-3)22(26-2)11-19(20)17-9-14-5-4-8-24(14)13-21(16)17/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3 |
| Smiles | COC1=CC2=C(C=C1)C3=C(CC4CCCN4C3)C5=CC(=C(C=C52)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taraxacum Mongolicum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Vincetoxicum Amplexicaule (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Vincetoxicum Atratum (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Vincetoxicum Forrestii (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Vincetoxicum Glaucescens (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Vincetoxicum Hirundinaria (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Vincetoxicum Pycnostelma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Vincetoxicum Stauntonii (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Vincetoxicum Versicolor (Plant) Rel Props:Reference: