Puqiedinone
PubChem CID: 126149
Connections displayed (default: 10).
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| Compound Synonyms | Puqiedinone, 96997-98-7, Delavinone, Sinpeinine A, (1R,2S,6S,9S,10R,11R,15S,18S,20S,23R,24S)-20-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one, 20-Deoxy-5-cevanine-3-ol-6-one, (20R,22S,25R)-20-Deoxy-5alpha-cevanine-3beta-ol-6-one, (3beta,5alpha,17beta)-3-Hydroxycevan-6-one, Cevan-6-one, 3-hydroxy-, (3beta,5alpha,17beta)-, (1R,2S,6S,9S,10R,11R,15S,18S,20S,23R,24S)-20-hydroxy-6,10,23-trimethyl-4-azahexacyclo(12.11.0.02,11.04,9.015,24.018,23)pentacosan-17-one, 3-Hydroxycevan-6-one, DTXSID80914232, DA-72644, D85032 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 707.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2S,6S,9S,10R,11R,15S,18S,20S,23R,24S)-20-hydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C27H43NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MWBJDDYEYGDWCZ-HGCWAZHVSA-N |
| Fcsp3 | 0.9629629629629628 |
| Logs | -5.256 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.323 |
| Compound Name | Puqiedinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 413.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 413.329 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 413.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.718405200000001 |
| Inchi | InChI=1S/C27H43NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-25,29H,4-14H2,1-3H3/t15-,16+,17-,18-,19?,20+,21-,22+,23-,24+,25-,27+/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2[C@@H]([C@@H]3CCC4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Cirrhosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fritillaria Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Fritillaria Hupehensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Fritillaria Pallidiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Fritillaria Prezewalskii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Fritillaria Przewalskii (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Fritillaria Taipaiensis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Fritillaria Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Fritillaria Unibracteata (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Fritillaria Ussuriensis (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Fritillaria Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Fritillaria Walujewii (Plant) Rel Props:Source_db:cmaup_ingredients