Saprirearine
PubChem CID: 12051548
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| Compound Synonyms | Saprirearine, 453518-30-4, (9aS)-9a-hydroxy-6-methyl-2-propan-2-yl-9-prop-1-en-2-yl-8,9-dihydro-7H-phenalen-1-one, CHEMBL454586, AKOS032948965, (9aS)-9a-hydroxy-2-isopropyl-6-methyl-9-(prop-1-en-2-yl)-8,9-dihydro-7H-phenalen-1-one, (9aS)-9a-hydroxy-6-methyl-9-(prop-1-en-2-yl)-2-(propan-2-yl)-7,8,9,9a-tetrahydro-1H-phenalen-1-one |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 530.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (9aS)-9a-hydroxy-6-methyl-2-propan-2-yl-9-prop-1-en-2-yl-8,9-dihydro-7H-phenalen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C20H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DLCPEPBEODTUSV-OZBJMMHXSA-N |
| Fcsp3 | 0.45 |
| Logs | -5.395 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.084 |
| Compound Name | Saprirearine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 296.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 296.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.614060181818182 |
| Inchi | InChI=1S/C20H24O2/c1-11(2)16-10-14-7-6-13(5)15-8-9-17(12(3)4)20(22,18(14)15)19(16)21/h6-7,10-11,17,22H,3,8-9H2,1-2,4-5H3/t17?,20-/m0/s1 |
| Smiles | CC1=C2CCC([C@@]3(C2=C(C=C1)C=C(C3=O)C(C)C)O)C(=C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Prionitis (Plant) Rel Props:Source_db:cmaup_ingredients