Hyrtiosal
PubChem CID: 11361184
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| Compound Synonyms | hyrtiosal, Hyrtiosal [MI], (-)-Hyrtiosal, WX5FRH0E65, UNII-WX5FRH0E65, 138355-07-4, (2S,3S,3aR,5aS,9aS,9bR)-3-((2S)-2-(3-Furanyl)-2-hydroxyethyl)dodecahydro-2,3a,6,6,9a-pentamethyl-1H-benz(E)indene-2-carboxaldehyde, 1H-Benz(E)indene-2-carboxaldehyde, 3-((2S)-2-(3-furanyl)-2-hydroxyethyl)dodecahydro-2,3a,6,6,9a-pentamethyl-, (2S,3S,3aR,5aS,9aS,9bR)-, (2S,3S,3aR,5aS,9aS,9bR)-3-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-2,3a,6,6,9a-pentamethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-2-carbaldehyde, (2S,3S,3aR,5aS,9aS,9bR)-3-((2S)-2-(furan-3-yl)-2-hydroxyethyl)-2,3a,6,6,9a-pentamethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta(a)naphthalene-2-carbaldehyde, (2S,3S,3aR,9aS)-3-((2S)-2-(furan-3-yl)-2-hydroxyethyl)-2,3a,6,6,9a-pentamethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta(a)naphthalene-2-carbaldehyde, (2S,3S,3aR,9aS)-3-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-2,3a,6,6,9a-pentamethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-2-carbaldehyde, SCHEMBL37499, CHEMBL1078661, (2S,3S,3aR,5aS,9aS,9bR)-3-[(2S)-2-(3-furyl)-2-hydroxy-ethyl]-2,3a,6,6,9a-pentamethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-2-carbaldehyde |
|---|---|
| Topological Polar Surface Area | 50.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 615.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S,3S,3aR,5aS,9aS,9bR)-3-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-2,3a,6,6,9a-pentamethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-2-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 6.0 |
| Molecular Formula | C25H38O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PUTJFIQGLGDLIT-RNDOZLNUSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.448 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.577 |
| Compound Name | Hyrtiosal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.282 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 386.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.866014057142857 |
| Inchi | InChI=1S/C25H38O3/c1-22(2)9-6-10-24(4)19(22)7-11-25(5)20(23(3,16-26)14-21(24)25)13-18(27)17-8-12-28-15-17/h8,12,15-16,18-21,27H,6-7,9-11,13-14H2,1-5H3/t18-,19-,20+,21+,23+,24-,25-/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2C[C@]([C@H]3C[C@@H](C4=COC=C4)O)(C)C=O)C)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agave Aurea (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Albizia Adinocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Albizia Amara (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Albizia Chinensis (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Albizia Gummifera (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Albizia Inundata (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Albizia Lebbeck (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Albizia Lucidior (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Albizia Myriophylla (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Albizia Odoratissima (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Albizia Procera (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Albizia Saman (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Albizia Schimperana (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Calpurnia Aurea (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Corydalis Aurea (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Dillenia Aurea (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Hypoxis Aurea (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Justicia Aurea (Plant) Rel Props:Reference: - 20. Outgoing r'ship
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FOUND_INto/from Phlomis Aurea (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Pimpinella Acuminata (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Pimpinella Anisum (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Pimpinella Aurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Pimpinella Bracteata (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Pimpinella Diversifolia (Plant) Rel Props:Reference: - 28. Outgoing r'ship
FOUND_INto/from Pimpinella Hastata (Plant) Rel Props:Reference: - 29. Outgoing r'ship
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FOUND_INto/from Pimpinella Peregrina (Plant) Rel Props:Reference: - 32. Outgoing r'ship
FOUND_INto/from Pimpinella Pulneyensis (Plant) Rel Props:Reference: - 33. Outgoing r'ship
FOUND_INto/from Pimpinella Saxifraga (Plant) Rel Props:Reference: - 34. Outgoing r'ship
FOUND_INto/from Pimpinella Sikkimensis (Plant) Rel Props:Reference: - 35. Outgoing r'ship
FOUND_INto/from Pimpinella Thelungiana (Plant) Rel Props:Reference: - 36. Outgoing r'ship
FOUND_INto/from Pimpinella Tirupatiensis (Plant) Rel Props:Reference: - 37. Outgoing r'ship
FOUND_INto/from Pimpinella Tongloensis (Plant) Rel Props:Reference: - 38. Outgoing r'ship
FOUND_INto/from Pimpinella Urceolata (Plant) Rel Props:Reference: - 39. Outgoing r'ship
FOUND_INto/from Tabebuia Aurea (Plant) Rel Props:Reference: - 40. Outgoing r'ship
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