1,3,5-Cadinatriene-3,8-diol
PubChem CID: 91885240
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| Compound Synonyms | 1,3,5-Cadinatriene-3,8-diol, 941227-27-6, Calamenene-3,7-diol, AKOS032961734, FS-9180 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 264.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,2R,4R)-4,7-dimethyl-1-propan-2-yl-1,2,3,4-tetrahydronaphthalene-2,6-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RKVZRTDMSVXBGL-ZWZTZDBGSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.394 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.318 |
| Compound Name | 1,3,5-Cadinatriene-3,8-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6426782705882355 |
| Inchi | InChI=1S/C15H22O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,7-9,14-17H,6H2,1-4H3/t9-,14-,15+/m1/s1 |
| Smiles | C[C@@H]1C[C@H]([C@H](C2=C1C=C(C(=C2)C)O)C(C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Consolida Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Helenium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Morinda Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients