Glutinosone
PubChem CID: 442371
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| Compound Synonyms | Glutinosone, 55051-94-0, C09673, (3R,4S,4aS,6R)-3-hydroxy-4-methyl-6-prop-1-en-2-yl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one, AC1L9CP5, CHEBI:5440, DTXSID30970409, Q27106770, 3-Hydroxy-4-methyl-6-(prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one, (3R,4S,4aS,6R)-3-hydroxy-6-isopropenyl-4-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Noreudesmane sesquiterpenoids |
| Deep Smiles | CC=C)[C@@H]CCC=CC=O)[C@@H][C@H][C@@H]6C%10))C))O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCC2CCCCC2C1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 354.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,4S,4aS,6R)-3-hydroxy-4-methyl-6-prop-1-en-2-yl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H20O2 |
| Scaffold Graph Node Bond Level | O=C1C=C2CCCCC2CC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AUWWCTMETLOZSD-HEQLZXTPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6428571428571429 |
| Logs | -3.738 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.776 |
| Synonyms | glutinosone |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(C)=CC(C)=O, CO |
| Compound Name | Glutinosone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 220.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 220.31 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.8787344 |
| Inchi | InChI=1S/C14H20O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h7,9-10,12,14,16H,1,4-6H2,2-3H3/t9-,10+,12-,14+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2C[C@@H](CCC2=CC(=O)[C@@H]1O)C(=C)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all