Methylzedoarondiol
PubChem CID: 21626407
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| Compound Synonyms | Methylzedoarondiol, 108944-66-7, HY-N11559, CS-0649568, (3S,3aS,8R,8aR)-3-hydroxy-8-methoxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4,7,8a-hexahydroazulen-6-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCC2CC1C |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | CO[C@]C)CC=O)C=CC)C))C[C@H][C@H]7CC[C@]5C)O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC2CCCC2CCC1O |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 422.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,3aS,8R,8aR)-3-hydroxy-8-methoxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4,7,8a-hexahydroazulen-6-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H26O3 |
| Scaffold Graph Node Bond Level | C=C1CC2CCCC2CCC1=O |
| Prediction Swissadme | 1.0 |
| Inchi Key | JWPQPLGWOCJRTA-BFJAYTPKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8125 |
| Logs | -3.04 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.778 |
| Synonyms | methylzedoarondiol |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C(C)=C(C)C, CO, COC |
| Compound Name | Methylzedoarondiol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 266.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 266.38 |
| 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 | -2.7674621999999998 |
| Inchi | InChI=1S/C16H26O3/c1-10(2)11-8-13-12(6-7-15(13,3)18)16(4,19-5)9-14(11)17/h12-13,18H,6-9H2,1-5H3/t12-,13+,15+,16-/m1/s1 |
| Smiles | CC(=C1C[C@H]2[C@@H](CC[C@]2(C)O)[C@](CC1=O)(C)OC)C |
| Nring | 3.0 |
| 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 Adiantum Capillus-Veneris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Curcuma Aromatica (Plant) Rel Props:Reference:ISBN:9788172362140; ISBN:9788185042138 - 3. Outgoing r'ship
FOUND_INto/from Fraxinus Quadrangulata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Goniothalamus Borneensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Jacobaea Maritima (Plant) Rel Props:Source_db:cmaup_ingredients