2-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(4-Hydroxy-2,6,6-trimethyl-2-cyclohexen-1-yl)-1,5,10,14-tetramethyl-1,3,5,7,9,11,13,15-hexadecaoctaenyl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol
PubChem CID: 5376313
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| Compound Synonyms | Chrysanthemaxanthin, all-trans-, .alpha.-Carotene-3,3'-diol, 5,8-epoxy-5,8-dihydro-, .alpha.-Carotene-3,3'-diol, 5,8-epoxy-5,8-dihydro-, all-trans-, .beta.,.epsilon.-Carotene-3,3'-diol, 5,8-epoxy-5,8-dihydro-, 2-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(4-Hydroxy-2,6,6-trimethyl-2-cyclohexen-1-yl)-1,5,10,14-tetramethyl-1,3,5,7,9,11,13,15-hexadecaoctaenyl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol # |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol |
| Prediction Hob | 0.0 |
| Xlogp | 10.1 |
| Molecular Formula | C40H56O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JRHJXXLCNATYLS-OMSIYMKDSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.263 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.833 |
| Compound Name | 2-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(4-Hydroxy-2,6,6-trimethyl-2-cyclohexen-1-yl)-1,5,10,14-tetramethyl-1,3,5,7,9,11,13,15-hexadecaoctaenyl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.423 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.423 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 584.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 8.0 |
| Esol | -9.210087000000003 |
| Inchi | InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+ |
| Smiles | CC1=CC(CC(C1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C2C=C3C(CC(CC3(O2)C)O)(C)C)/C)/C)(C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 8.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemarrhena Asphodeloides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Artemisia Scoparia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Astragalus Membranaceus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Codonopsis Pilosula (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Pinellia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Senecio Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Taraxacum Borealisinense (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Taraxacum Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Taraxacum Mongolicum (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Taraxacum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Taraxacum Platycarpum (Plant) Rel Props:Source_db:cmaup_ingredients