Cepharamine
PubChem CID: 12302744
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| Compound Synonyms | Cepharamine, 15444-26-5, Hasubanan-6-one, 7,8-didehydro-4-hydroxy-3,7-dimethoxy-17-methyl-, (1S,10R)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one, 3-Hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one, (1S,10R)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo(8.4.3.01,10.02,7)heptadeca-2(7),3,5,11-tetraen-13-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC23CCCC2(C1)C1CCCCC1CC3 |
| Np Classifier Class | Hasubanan alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COC=C[C@]CCcc[C@@]6CC%10=O)))CCN9C)))))cO)ccc6))OC |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Hasubanan alkaloids |
| Scaffold Graph Node Level | OC1CCC23CCC4CCCCC4C2(CCN3)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 576.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,10R)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H23NO4 |
| Scaffold Graph Node Bond Level | O=C1C=CC23CCc4ccccc4C2(CCN3)C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RARWEROUOQPTCJ-RBUKOAKNSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5263157894736842 |
| Logs | -2.923 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.532 |
| Synonyms | cepharamine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, COC(=CC)C(C)=O, cO, cOC |
| Compound Name | Cepharamine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 329.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 329.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 329.4 |
| 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 |
| Esol | -3.2267552000000004 |
| Inchi | InChI=1S/C19H23NO4/c1-20-9-8-18-10-13(21)15(24-3)11-19(18,20)7-6-12-4-5-14(23-2)17(22)16(12)18/h4-5,11,22H,6-10H2,1-3H3/t18-,19+/m0/s1 |
| Smiles | CN1CC[C@@]23[C@@]1(CCC4=C2C(=C(C=C4)OC)O)C=C(C(=O)C3)OC |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Ardisia Hortorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cephalotaxus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Doronicum Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Euphorbia Characias (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Leibnitzia Anandria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Lithocarpus Haipinii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Oxytropis Lanata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Populus Balsamifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Sphaerophysa Salsula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Stephania Glabra (Plant) Rel Props:Reference:ISBN:9788185042138 - 11. Outgoing r'ship
FOUND_INto/from Strychnos Gossweileri (Plant) Rel Props:Source_db:npass_chem_all