Hernandezine (7CI, 8CI)
PubChem CID: 362567
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | NSC626650, AC1L2HVY, Hernandezine (7CI, 8CI), NSC-626650, (1, A)-5,6,6',7,12-pentamethoxy-2,2'-dimethylberbaman, Berbaman,6,6',7,12-pentamethoxy-2,2'-dimethyl-, (1.beta.)- |
|---|---|
| Topological Polar Surface Area | 71.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (14S)-9,19,20,21,25-pentamethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaene |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C39H44N2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FUZMQNZACIFDBL-ZSXSBBPPSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -5.216 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.021 |
| Compound Name | Hernandezine (7CI, 8CI) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 652.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.315 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 652.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.1104856 |
| Inchi | InChI=1S/C39H44N2O7/c1-40-16-14-25-21-32(43-4)34-22-28(25)29(40)18-23-8-11-26(12-9-23)47-33-20-24(10-13-31(33)42-3)19-30-35-27(15-17-41(30)2)36(44-5)38(45-6)39(46-7)37(35)48-34/h8-13,20-22,29-30H,14-19H2,1-7H3/t29?,30-/m0/s1 |
| Smiles | CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C=C7CCN6C)OC)OC3=C(C(=C2OC)OC)OC)C=C5 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Hernandifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Thalictrum Atriplex (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Thalictrum Faberi (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Thalictrum Fendleri (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Thalictrum Foliolosum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Thalictrum Glandulosissimum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Thalictrum Hernandezii (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Thalictrum Microgynum (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Thalictrum Minus (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Thalictrum Petaloideum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Thalictrum Podocarpum (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Thalictrum Simplex (Plant) Rel Props:Source_db:cmaup_ingredients