N-demethylpuqietinone
PubChem CID: 11304576
Connections displayed (default: 10).
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| Compound Synonyms | N-demethylpuqietinone, CHEMBL498462 |
|---|---|
| Topological Polar Surface Area | 49.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 678.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3S,5S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C27H45NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UUCQCKZTFQEWEI-IVJVQQFWSA-N |
| Fcsp3 | 0.9629629629629628 |
| Logs | -4.274 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.708 |
| Compound Name | N-demethylpuqietinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 415.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 415.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 415.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.876104400000002 |
| Inchi | InChI=1S/C27H45NO2/c1-16-5-8-24(28-15-16)17(2)20-6-7-21-19-14-25(30)23-13-18(29)9-11-27(23,4)22(19)10-12-26(20,21)3/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23+,24+,26+,27+/m0/s1 |
| Smiles | C[C@H]1CC[C@@H](NC1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC(=O)[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Cirrhosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Fritillaria Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Fritillaria Pallidiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Fritillaria Prezewalskii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Fritillaria Przewalskii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Fritillaria Puqiensis (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Fritillaria Taipaiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Fritillaria Unibracteata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Fritillaria Ussuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Fritillaria Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Fritillaria Walujewii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all