Luzonial B
PubChem CID: 9548910
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| Compound Synonyms | Luzonial B, CHEBI:66599, (1S,3aS,4S,6S,6aS)-1,3a-dihydroxy-6-(3-oxoprop-1-en-2-yl)hexahydro-1H-cyclopenta[c]furan-4-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate, [(3S,3aS,4S,6S,6aS)-3,6a-dihydroxy-4-(3-oxoprop-1-en-2-yl)-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-6-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate, ((3S,3aS,4S,6S,6aS)-3,6a-dihydroxy-4-(3-oxoprop-1-en-2-yl)-1,3,3a,4,5,6-hexahydrocyclopenta(c)furan-6-yl) (Z)-3-(4-hydroxyphenyl)prop-2-enoate, (1S,3aS,4S,6S,6aS)-1,3a-dihydroxy-6-(3-oxoprop-1-en-2-yl)hexahydro-1H-cyclopenta(c)furan-4-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate, Q27135214, 853308-46-0 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 593.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3S,3aS,4S,6S,6aS)-3,6a-dihydroxy-4-(3-oxoprop-1-en-2-yl)-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-6-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C19H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HJTBDPQCVMXWMZ-FESMDYCJSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -2.526 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.428 |
| Compound Name | Luzonial B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.3278136307692314 |
| Inchi | InChI=1S/C19H20O7/c1-11(9-20)14-8-15(19(24)10-25-18(23)17(14)19)26-16(22)7-4-12-2-5-13(21)6-3-12/h2-7,9,14-15,17-18,21,23-24H,1,8,10H2/b7-4-/t14-,15+,17-,18+,19+/m1/s1 |
| Smiles | C=C(C=O)[C@H]1C[C@@H]([C@@]2([C@H]1[C@H](OC2)O)O)OC(=O)/C=C\C3=CC=C(C=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Viburnum Luzonicum (Plant) Rel Props:Source_db:cmaup_ingredients