Royleanone
PubChem CID: 442084
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| Compound Synonyms | ROYLEANONE, 6812-87-9, NSC-122417, UNII-901618Q8AX, 901618Q8AX, CHEBI:8904, CHEMBL1813341, Podocarpa-8,12-diene-11,14-dione, 12-hydroxy-13-isopropyl-, NSC753735, AKOS004901865, 1,4-Phenanthrenedione, 4b,5,6,7,8,8a,9,10-octahydro-3-hydroxy-4b,8,8-trimethyl-2-(1-methylethyl)-, (4bS,8aS)-, 1,4-Phenanthrenedione, 4b,5,6,7,8,8a,9,10-octahydro-3-hydroxy-4b,8,8-trimethyl-2-(1-methylethyl)-, (4bs-trans)-, 12-hydroxy-8,12-abietadiene-11,14-dione, 1-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenan threne-3,4-dione, AC1L9C85, (+)-Royleanone, SCHEMBL21291506, HY-N1338, AKOS032948936, FS-8601, NSC-753735, CS-0016746, C09182, Q27108179, (4bS,8aS)-3-hydroxy-2-isopropyl-4b,8,8-trimethyl- 4b,5,6,7,8,8a,9,10-octahydrophenanthrene-1,4-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3CCCCC3C2C1C |
| Np Classifier Class | Abietane diterpenoids |
| Deep Smiles | O=CC=O)C=CC=C6[C@@]C)CCCC[C@@H]6CC%10)))C)C))))))))O))CC)C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Description | (+)-royleanone is a member of the class of compounds known as diterpenoids. Diterpenoids are terpene compounds formed by four isoprene units (+)-royleanone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (+)-royleanone can be found in common sage, which makes (+)-royleanone a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1CCC2CCC3CCCCC3C2C1O |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 648.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4bS,8aS)-1-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H28O3 |
| Scaffold Graph Node Bond Level | O=C1C=CC2=C(C1=O)C1CCCCC1CC2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XBJOAZYNSZDFSF-RBZFPXEDSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.7 |
| Logs | -4.263 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.689 |
| Synonyms | Royleanone, royleanone |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=C(C)C(=O)C(=O)C(C)=C1O |
| Compound Name | Royleanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.923734199999999 |
| Inchi | InChI=1S/C20H28O3/c1-11(2)14-16(21)12-7-8-13-19(3,4)9-6-10-20(13,5)15(12)18(23)17(14)22/h11,13,21H,6-10H2,1-5H3/t13-,20-/m0/s1 |
| Smiles | CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3CC2)(C)C)C)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Inula Royleana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Isodon Lophanthoides (Plant) Rel Props:Reference:ISBN:9788185042138 - 3. Outgoing r'ship
FOUND_INto/from Liatris Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Peltodon Longipes (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Reference:ISBN:9788185042084 - 6. Outgoing r'ship
FOUND_INto/from Salvia Moorcroftiana (Plant) Rel Props:Reference:ISBN:9788185042138 - 7. Outgoing r'ship
FOUND_INto/from Salvia Mukerjeei (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145 - 8. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 9. Outgoing r'ship
FOUND_INto/from Volkameria Inermis (Plant) Rel Props:Reference:ISBN:9788172361150