Daphnoline
PubChem CID: 261477
Connections displayed (default: 10).
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| Compound Synonyms | Daphnoline, Trilobamin, Trilobamine, Daphnoline [MI], (+)-Daphnoline, 479-36-7, UNII-1I098GKO6U, Daphnoline (R,S), 1I098GKO6U, 6,6'-dimethoxy-2-methyloxyacanthan-7,12'-diol, CHEBI:4323, 2H-1,24:12,15-Dietheno-6,10-metheno-16H-pyrido(2',3':17,18)(1,10)dioxacycloeicosino(2,3,4-ij)isoquinoline-9,22-diol, 3,4,4a,5,16a,17,18,19-octahydro-21,26-dimethoxy-17-methyl-, (4aR,16aS)-, 2H-1,24:12,15-Dietheno-6,10-metheno-16H-pyrido(2',3':17,18)(1,10)dioxacycloeicosino(2,3,4-ij)isoquinoline-9,22-diol, 3,4,4a,5,16a,17,18,19-octahydro-21,26-dimethoxy-17-methyl-, (4ar-(4ar*,16as*))-, (1R,14S)-20,25-dimethoxy-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-dodecaene-6,21-diol, AC1L65EA, AC1Q58F2, CHEMBL2262848, BDBM85441, DTXSID20963961, NSC93673, NSC-93673, C09418, Q27106337 |
|---|---|
| Topological Polar Surface Area | 92.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 917.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,14S)-20,25-dimethoxy-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-dodecaene-6,21-diol |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C35H36N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AKGWXHYTRBFUAD-SXOMAYOGSA-N |
| Fcsp3 | 0.3142857142857143 |
| Logs | -4.083 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.666 |
| Compound Name | Daphnoline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 580.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 580.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.211445455813955 |
| Inchi | InChI=1S/C35H36N2O6/c1-37-13-11-23-18-32(41-3)34(39)35-33(23)27(37)15-20-4-7-24(8-5-20)42-29-16-21(6-9-28(29)38)14-26-25-19-31(43-35)30(40-2)17-22(25)10-12-36-26/h4-9,16-19,26-27,36,38-39H,10-15H2,1-3H3/t26-,27+/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)O)O)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chionographis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cocculus Trilobus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Hypoestes Rosea (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Rhodiola Atuntsuensis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rhododendron Capitatum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Trillium Camtschaticum (Plant) Rel Props:Source_db:cmaup_ingredients