(1S)-4alpha-Ethenyl-2alpha-hydroxy-3beta-[1-(hydroxymethyl)ethenyl]-6alpha-[[2-(hydroxymethyl)-1-oxo-2-propenyl]oxy
PubChem CID: 13891365
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| Compound Synonyms | 105242-48-6, (1S)-4alpha-Ethenyl-2alpha-hydroxy-3beta-[1-(hydroxymethyl)ethenyl]-6alpha-[[2-(hydroxymethyl)-1-oxo-2-propenyl]oxy, [(1S,2S,3R,4R,5S)-5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] 2-(hydroxymethyl)prop-2-enoate, CHEMBL4572552 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 651.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,2S,3R,4R,5S)-5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] 2-(hydroxymethyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C20H28O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HHUHNVIGEYMOJY-HAJKQMQPSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.047 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.396 |
| Compound Name | (1S)-4alpha-Ethenyl-2alpha-hydroxy-3beta-[1-(hydroxymethyl)ethenyl]-6alpha-[[2-(hydroxymethyl)-1-oxo-2-propenyl]oxy |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 380.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 380.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.590809400000001 |
| Inchi | InChI=1S/C20H28O7/c1-7-20(5)8-14(27-18(24)12(3)10-22)15(13(4)19(25)26-6)17(23)16(20)11(2)9-21/h7,14-17,21-23H,1-4,8-10H2,5-6H3/t14-,15+,16+,17-,20+/m0/s1 |
| Smiles | C[C@]1(C[C@@H]([C@H]([C@@H]([C@H]1C(=C)CO)O)C(=C)C(=O)OC)OC(=O)C(=C)CO)C=C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Biebersteinii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Acrisione Denticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Archidendron Ellipticum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Baccharis Dracunculifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Berberis Orthobotrys (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Blumea Eriantha (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Bulbinella Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Caryocar Villosum (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Ceriops Decandra (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Cipadessa Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Codium Dwarkense (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Cucurbita Moschata (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Dalbergia Ecastaphyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Diplazium Esculentum (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Euphorbia Formosana (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Glochidion Philippicum (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Himalaiella Deltoidea (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Ilex Brevicuspis (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Myoporum Platycarpum (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Ocimum Gratissimum (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Ongokea Gore (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Palaquium Canaliculatum (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Phlojodicarpus Sibiricus (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Physalis Sordida (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Pithecellobium Racemosum (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Sanicula Epipactis (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Scopolia Atropoides (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Senecio Heliopsis (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Solidago Petiolaris (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Tabernaemontana Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients - 31. Outgoing r'ship
FOUND_INto/from Taxus Drupacea (Plant) Rel Props:Source_db:cmaup_ingredients - 32. Outgoing r'ship
FOUND_INto/from Zaluzania Grayana (Plant) Rel Props:Source_db:cmaup_ingredients - 33. Outgoing r'ship
FOUND_INto/from Zanthoxylum Acutifolium (Plant) Rel Props:Source_db:cmaup_ingredients