Endiandramide A
PubChem CID: 54669853
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| Compound Synonyms | Endiandramide A, CHEMBL1821987, CHEBI:69315, (1S,2S,3R,6R,7R,10S,11S,12S)-2-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylpropyl)tetracyclo(8.2.1.03,12.06,11)trideca-4,8-diene-7-carboxamide, (1S,2S,3R,6R,7R,10S,11S,12S)-2-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylpropyl)tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxamide, BDBM50353025, Q27137656 |
|---|---|
| Topological Polar Surface Area | 47.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 745.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2S,3R,6R,7R,10S,11S,12S)-2-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylpropyl)tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxamide |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C26H31NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VJYDYOYYSFAXSI-DLGBIPEUSA-N |
| Fcsp3 | 0.5769230769230769 |
| Logs | -4.687 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.916 |
| Compound Name | Endiandramide A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 405.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 405.23 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 405.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.624735600000001 |
| Inchi | InChI=1S/C26H31NO3/c1-14(2)12-27-26(28)19-5-4-16-11-21-20(18-7-6-17(19)24(16)25(18)21)9-15-3-8-22-23(10-15)30-13-29-22/h3-8,10,14,16-21,24-25H,9,11-13H2,1-2H3,(H,27,28)/t16-,17+,18-,19-,20-,21+,24-,25-/m1/s1 |
| Smiles | CC(C)CNC(=O)[C@@H]1C=C[C@@H]2C[C@H]3[C@@H]([C@@H]4[C@H]3[C@H]2[C@H]1C=C4)CC5=CC6=C(C=C5)OCO6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amomum Sulcatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Austrobaileya Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Beilschmiedia Tsangii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Bosistoa Floydii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cassia Artemisioides (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Centaurea Dealbata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Euphorbia Jaxartica (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Hedysarum Sachalinense (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Malva Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Micromelum Integerrimum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Papaver Glaucum (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Quercus Laurifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Salvia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Sarcophyton Latum (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Schlumbergera Truncata (Plant) Rel Props:Source_db:cmaup_ingredients