Daphnandrine
PubChem CID: 442214
Connections displayed (default: 10).
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| Compound Synonyms | Daphnandrine, 1183-76-2, (+)-Daphandrine, UNII-P9909Y937X, P9909Y937X, CHEBI:4319, CHEMBL510612, Oxyacanthan-7-ol, 6,6',12'-trimethoxy-2-methyl-, C09415, (+)-daphnandrine, AC1L9CG5, DAPHNANDRINE [MI], O12'-METHYLDAPHNOLINE, DTXSID201098763, Q27106334, (1R,14S)-6,20,25-trimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-21-ol, (4aR,16aS)-3,4,4a,5,16a,17,18,19-Octahydro-9,21,26-trimethoxy-17-methyl-2H-1,24:12,15-dietheno-6,10-metheno-16H-pyrido[2a(2),3a(2):17,18][1,10]dioxacycloeicosino[2,3,4-ij]isoquinolin-22-ol, 2H-1,24:12,15-DIETHENO-6,10-METHENO-16H-PYRIDO(2',3':17,18)(1,10)DIOXACYCLOEICOSINO(2,3,4-IJ)ISOQUINOLIN-22-OL, 3,4,4A,5,16A,17,18,19-OCTAHYDRO-9,21,26-TRIMETHOXY-17-METHYL-, (4AR,16AS)- |
|---|---|
| Topological Polar Surface Area | 81.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 932.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,14S)-6,20,25-trimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-21-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C36H38N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | REKCBEFSIKOPTD-IZLXSDGUSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.805 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.761 |
| Compound Name | Daphnandrine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.273 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 594.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.430925963636365 |
| Inchi | InChI=1S/C36H38N2O6/c1-38-14-12-24-19-33(42-4)35(39)36-34(24)28(38)16-21-5-8-25(9-6-21)43-31-17-22(7-10-29(31)40-2)15-27-26-20-32(44-36)30(41-3)18-23(26)11-13-37-27/h5-10,17-20,27-28,37,39H,11-16H2,1-4H3/t27-,28+/m1/s1 |
| Smiles | CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6)OC)O3)OC)O)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Erecta (Plant) Rel Props:Source_db:cmaup_ingredients