Pterocarpol
PubChem CID: 12314741
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| Compound Synonyms | Pterocarpol, (2S,4aS,6R,8aS)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-ol, CHEBI:219294 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 321.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,4aS,6R,8aS)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C15H26O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XZXBGGYJQALVAW-OSFYFWSMSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -2.445 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.522 |
| Compound Name | Pterocarpol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7576002000000006 |
| Inchi | InChI=1S/C15H26O2/c1-10-7-12(16)9-15(4)6-5-11(8-13(10)15)14(2,3)17/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12+,13+,15+/m1/s1 |
| Smiles | C[C@@]12CC[C@H](C[C@H]1C(=C)C[C@@H](C2)O)C(C)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Andrographis Lineata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Baccharis Patagonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Hoya Australis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Thalictrum Glaucum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all