(1R,13S,16S,17R)-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene-13,16,17-triol
PubChem CID: 70698020
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 91.6 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 533.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,13S,16S,17R)-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene-13,16,17-triol |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C17H21NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DFOCCDUEYLZMRH-UQCMEYCASA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -2.409 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.382 |
| Compound Name | (1R,13S,16S,17R)-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene-13,16,17-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 335.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 335.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 335.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0760072000000007 |
| Inchi | InChI=1S/C17H21NO6/c1-22-13-9-7-18-5-4-16(10(9)6-12-14(13)24-8-23-12)15(20)11(19)2-3-17(16,18)21/h6,11,15,19-21H,2-5,7-8H2,1H3/t11-,15-,16+,17-/m0/s1 |
| Smiles | COC1=C2CN3CC[C@]4(C2=CC5=C1OCO5)[C@]3(CC[C@@H]([C@@H]4O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Juncea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Atriplex Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Crinum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Crotalaria Crispata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Eupatorium Laevigatum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Haplopappus Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Hesperocyparis Arizonica (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Viburnum Lantana (Plant) Rel Props:Source_db:cmaup_ingredients