2S,3S-acetylpterosin C
PubChem CID: 21122778
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| Compound Synonyms | 2S,3S-acetylpterosin C, 2S,3S-2'-Acetylpterosin C, 5CG9E62KS4, 1H-Inden-1-one, 6-[2-(acetyloxy)ethyl]-2,3-dihydro-3-hydroxy-2,5,7-trimethyl-, (2S-trans)-, 2-((1S,2S)-2,4,6-TRIMETHYL-1-OXIDANYL-3-OXIDANYLIDENE-1,2-DIHYDROINDEN-5-YL)ETHYL ETHANOATE |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 392.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(1S,2S)-1-hydroxy-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl]ethyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C16H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KBPAOKSMUDDOIN-BONVTDFDSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.169 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.732 |
| Compound Name | 2S,3S-acetylpterosin C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 276.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 276.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7712583999999993 |
| Inchi | InChI=1S/C16H20O4/c1-8-7-13-14(16(19)10(3)15(13)18)9(2)12(8)5-6-20-11(4)17/h7,10,15,18H,5-6H2,1-4H3/t10-,15-/m0/s1 |
| Smiles | C[C@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)C)CCOC(=O)C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Karakolicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Lactiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Attalea Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Catalpa Ovata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Citrus Hassaku (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Coriaria Myrtifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Coutarea Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Dipsacus Asper (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Duguetia Calycina (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Eriostemon Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Garcinia Pyrifera (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Greenwayodendron Oliveri (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Hymenothrix Wislizenii (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Jacaranda Chelonia (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Ophryosporus Floribundus (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Payena Lucida (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Phalaris Canariensis (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Plumbagella Micrantha (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Pteridium Aquilinum (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Pteris Multifida (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Rivina Humilis (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Samadera Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Swietenia Mahagoni (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Tanacetum Parthenifolium (Plant) Rel Props:Source_db:cmaup_ingredients