11,12,13-Trihydroxy-4(15),8-eudesmadiene-9-one
PubChem CID: 639678
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| Compound Synonyms | 11,12,13-Trihydroxy-4(15),8-eudesmadiene-9-one, 1(4H)-naphthalenone, 3-[1,2-dihydroxy-1-(hydroxymethyl)ethyl]-4a,5,6,7,8,8a-hexahydro-8a-methyl-5-methylene-, (4aS,8aS)-, 3-(1,2-Dihdroxy-1-hydroxymethyl-ethyl)-8a-methyl-5-methylene-4a,5,6,7,8,8a-hexayhydro-4H-napthalen-1-one, InChI=1/C15H22O4/c1-10-4-3-5-14(2)12(10)6-11(7-13(14)18)15(19,8-16)9-17/h7,12,16-17,19H,1,3-6,8-9H2,2H3/t12-,14-/m0/s, rel-(4aR,8aR)-3-[1,2-dihydroxy-1-(hydroxymethyl)ethyl]-8a-methyl-5-methylene-4a,5,6,7,8,8a-hexahydronaphthalen-1(4H)-one |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 433.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aS,8aS)-8a-methyl-5-methylidene-3-(1,2,3-trihydroxypropan-2-yl)-4a,6,7,8-tetrahydro-4H-naphthalen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.5 |
| Molecular Formula | C15H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PXBZMGHIEDYLOI-JSGCOSHPSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.364 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.907 |
| Compound Name | 11,12,13-Trihydroxy-4(15),8-eudesmadiene-9-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0034893999999996 |
| Inchi | InChI=1S/C15H22O4/c1-10-4-3-5-14(2)12(10)6-11(7-13(14)18)15(19,8-16)9-17/h7,12,16-17,19H,1,3-6,8-9H2,2H3/t12-,14-/m0/s1 |
| Smiles | C[C@]12CCCC(=C)[C@@H]1CC(=CC2=O)C(CO)(CO)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Tuzsonii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Asplenium Septentrionale (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Brachylaena Ramiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Colliguaja Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Espeletia Moritziana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Kielmeyera Albopunctata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Nuxia Oppositifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Vernonia Leopoldi (Plant) Rel Props:Source_db:cmaup_ingredients