Sageone
PubChem CID: 6481824
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| Compound Synonyms | Sageone, 142546-15-4, 5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,9,10-tetrahydrophenanthren-4-one, 5,6-dihydroxy-7-isopropyl-1,1-dimethyl-2,3,9,10-tetrahydrophenanthren-4-one, 5,6-dihydroxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,9,10-hexahydrophenanthren-4-one, CHEMBL2376098, SCHEMBL13423513, CHEBI:174876, AKOS040762289, HY-119748, CS-0077923, 4(1H)-phenanthrenone, 2,3,9,10-tetrahydro-5,6-dihydroxy-1,1-dimethyl-7-(1-methylethyl)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCC3CCCCC3C12 |
| Np Classifier Class | Icetexane diterpenoids |
| Deep Smiles | O=CCCCC=C6ccCC6))cccc6O))O))CC)C))))))))C)C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Salvia officinalis (sage). Sageone is found in tea, herbs and spices, and common sage. |
| Scaffold Graph Node Level | OC1CCCC2CCC3CCCCC3C12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 503.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,9,10-tetrahydrophenanthren-4-one |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H24O3 |
| Scaffold Graph Node Bond Level | O=C1CCCC2=C1c1ccccc1CC2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NPQAMUFQEFLLCY-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5263157894736842 |
| Rotatable Bond Count | 1.0 |
| Synonyms | Sageone, sageone |
| Esol Class | Moderately soluble |
| Functional Groups | cC(C(C)=O)=C(C)C, cO |
| Compound Name | Sageone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 300.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 300.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.150385781818182 |
| Inchi | InChI=1S/C19H24O3/c1-10(2)12-9-11-5-6-13-16(15(11)18(22)17(12)21)14(20)7-8-19(13,3)4/h9-10,21-22H,5-8H2,1-4H3 |
| Smiles | CC(C)C1=C(C(=C2C(=C1)CCC3=C2C(=O)CCC3(C)C)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Diterpenoids |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all