Schisandronol
PubChem CID: 102115560
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| Compound Synonyms | Schisandronol, Schizandronol, V4R87GL9AP, UNII-V4R87GL9AP, 61206-02-8, (4aS,5R,8aS)-3-(Hydroxymethyl)-5-isopropyl-8-methylene-1,4a,5,6,7,8a-hexahydronaphthalen-2-one, (4aS)-4abeta,5,6,7,8,8aalpha-Hexahydro-3-hydroxymethyl-5beta-isopropyl-8-methylenenaphthalen-2(1H)-one, 2(1H)-Naphthalenone, 4a,5,6,7,8,8a-hexahydro-3-(hydroxymethyl)-8-methylene-5-(1-methylethyl)-, (4as-(4aalpha,5alpha,8abeta))-, (4AS)-4A.BETA.,5,6,7,8,8A.ALPHA.-HEXAHYDRO-3-HYDROXYMETHYL-5.BETA.-ISOPROPYL-8-METHYLENENAPHTHALEN-2(1H)-ONE, 2(1H)-NAPHTHALENONE, 4A,5,6,7,8,8A-HEXAHYDRO-3-(HYDROXYMETHYL)-8-METHYLENE-5-(1-METHYLETHYL)-, (4AS-(4A.ALPHA.,5.ALPHA.,8A.BETA.))-, (4aS,5R,8aS)-3-(hydroxymethyl)-8-methylidene-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 365.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aS,5R,8aS)-3-(hydroxymethyl)-8-methylidene-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GFIMKBMHXOTRJW-MGPQQGTHSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.338 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.695 |
| Compound Name | Schisandronol |
| 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 | -2.8556017999999996 |
| Inchi | InChI=1S/C15H22O2/c1-9(2)12-5-4-10(3)13-7-15(17)11(8-16)6-14(12)13/h6,9,12-14,16H,3-5,7-8H2,1-2H3/t12-,13-,14-/m1/s1 |
| Smiles | CC(C)[C@H]1CCC(=C)[C@@H]2[C@@H]1C=C(C(=O)C2)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Nigra (Plant) Rel Props:Source_db:cmaup_ingredients