Chelianthifoline
PubChem CID: 5117621
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| Compound Synonyms | Chelianthifoline, 17-methoxy-5,7-dioxa-1-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-16-ol, 483-44-3, (+-)-Cheilanthifolin, CHEMBL1209678, BCP28301, 138664-32-1 |
|---|---|
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17-methoxy-5,7-dioxa-1-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-16-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C19H19NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FVXCQULKSPVRPK-UHFFFAOYSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -1.86 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.926 |
| Compound Name | Chelianthifoline |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 325.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 325.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 325.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9126568000000006 |
| Inchi | InChI=1S/C19H19NO4/c1-22-18-7-12-4-5-20-9-14-11(2-3-17-19(14)24-10-23-17)6-15(20)13(12)8-16(18)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3 |
| Smiles | COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C5=C(C=C4)OCO5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Incisa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Corydalis Ternata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lamprocapnos Spectabilis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Menispermum Dauricum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Phyllanthus Emblica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients