Oxaloterpin C
PubChem CID: 24178994
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| Compound Synonyms | Oxaloterpin C, [(2R,4aR,7S,8aS,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-yl] 2-(hydroxyamino)-2-oxoacetate, ((2R,4aR,7S,8aS,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-yl) 2-(hydroxyamino)-2-oxoacetate, CHEBI:220502, (2R,4AR,7S,8as,10as)-7-ethenyl-1,1,4a,7-tetramethyl-1,2,3,4,4a,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl (hydroxycarbamoyl)formic acid, 959766-79-1 |
|---|---|
| Topological Polar Surface Area | 75.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 682.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,4aR,7S,8aS,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-yl] 2-(hydroxyamino)-2-oxoacetate |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Molecular Formula | C22H33NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CXFLMGBDJGYAAS-OIRDONMBSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -4.62 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.843 |
| Compound Name | Oxaloterpin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 375.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 375.241 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 375.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.5110558 |
| Inchi | InChI=1S/C22H33NO4/c1-6-21(4)11-9-15-14(13-21)7-8-16-20(2,3)17(10-12-22(15,16)5)27-19(25)18(24)23-26/h6,9,14,16-17,26H,1,7-8,10-13H2,2-5H3,(H,23,24)/t14-,16+,17+,21-,22-/m0/s1 |
| Smiles | C[C@@]12CC[C@H](C([C@H]1CC[C@@H]3C2=CC[C@](C3)(C)C=C)(C)C)OC(=O)C(=O)NO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Gigantea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Andropogon Nardus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Clibadium Pentaneuron (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Croton Californicus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Croton Sparsiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Culcitium Canescens (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Dendrobium Rotundatum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Eriostemon Fitzgeraldii (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Espeletia Marcana (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Malva Crispa (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Neoalsomitra Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Nolina Erumpens (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Petasites Niveus (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurrooa (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Piptolepis Leptospermoides (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Ratibida Latipalearis (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Solanum Toxicarium (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Toxicodendron Succedaneum (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Weddellina Squamulosa (Plant) Rel Props:Source_db:cmaup_ingredients