Obtusilactone A
PubChem CID: 6442492
Connections displayed (default: 10).
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| Compound Synonyms | Obtusilactone A, Obtusilactone B, 56522-15-7, (3Z,4S)-4-hydroxy-5-methylidene-3-tetradecylideneoxolan-2-one, Isoobtusilactone A, 2(3H)-furanone, dihydro-4-hydroxy-5-methylene-3-tetradecylidene-, (3Z,4S)-, (S)-4,5-Dihydro-4-hydroxy-5-methylene-3-((Z)-tetradecan-1-ylidene)furan-2(3H)-one, (S)-4,5-Dihydro-4-hydroxy-5-methylene-3-[(Z)-tetradecan-1-ylidene]furan-2(3H)-one, CHEMBL490165, CHEBI:172537, DTXSID401154212, DB-290278, (3Z,4S)-4-hydroxy-5-methylene-3-tetradecylidene-tetrahydrofuran-2-one, (3Z,4S)-Dihydro-4-hydroxy-5-methylene-3-tetradecylidene-2(3H)-furanone |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 371.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3Z,4S)-4-hydroxy-5-methylidene-3-tetradecylideneoxolan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C19H32O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FCLYKYQBTSMTJB-RZPKCTKSSA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -4.457 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.015 |
| Compound Name | Obtusilactone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 308.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 308.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.200364400000001 |
| Inchi | InChI=1S/C19H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(20)16(2)22-19(17)21/h15,18,20H,2-14H2,1H3/b17-15-/t18-/m1/s1 |
| Smiles | CCCCCCCCCCCCC/C=C\1/[C@@H](C(=C)OC1=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Undulifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Asteriscus Aquaticus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Betula Platyphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cassine Papillosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Charpentiera Obovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Cinnamomum Camphora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Cinnamomum Subavenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Croton Montevidensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Datisca Glomerata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Dioscorea Olfersiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Ecballium Elaterium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Fagus Fusca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Helichrysum Auriceps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Hubertia Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Ligustrum Obtusifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Lindera Benzoin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Lotus Ucrainicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Myristica Cagayanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Phebalium Dentatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Phyllanthus Oligospermus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Polygonum Flaccidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Pseudowintera Colorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Quercus Imbricaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Scrophularia Koelzii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Solanum Andigena (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Spiracantha Cornifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Tylophora Tanakae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all