Hernandifoline
PubChem CID: 5475263
Connections displayed (default: 10).
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| Compound Synonyms | HERNANDIFOLINE, NSC339276, STEPHISOFERULINE, CHEMBL1972351, 30511-63-8, NSC135035, NSC-135035, NSC-339276 |
|---|---|
| Topological Polar Surface Area | 125.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 963.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3-hydroxy-4,11,12-trimethoxy-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-yl) (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C29H33NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YYOXLLHHBARIFS-UXBLZVDNSA-N |
| Fcsp3 | 0.4827586206896552 |
| Logs | -3.968 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.794 |
| Compound Name | Hernandifoline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 539.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 539.216 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 539.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.346694507692308 |
| Inchi | InChI=1S/C29H33NO9/c1-34-19-8-5-16(13-18(19)31)6-10-23(32)38-22-14-27-11-12-30-28(27)15-21(39-29(28,37-4)26(22)36-3)17-7-9-20(35-2)25(33)24(17)27/h5-10,13,21-22,26,30-31,33H,11-12,14-15H2,1-4H3/b10-6+ |
| Smiles | COC1C(CC23CCNC24C1(OC(C4)C5=C3C(=C(C=C5)OC)O)OC)OC(=O)/C=C/C6=CC(=C(C=C6)OC)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Hernandifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Thalictrum Foliolosum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Thalictrum Hernandezii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Thalictrum Podocarpum (Plant) Rel Props:Source_db:cmaup_ingredients