(S)-4-Methoxydalbergione
PubChem CID: 10400054
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (S)-4-Methoxydalbergione, 2543-95-5, 2-methoxy-5-[(1S)-1-phenylprop-2-enyl]cyclohexa-2,5-diene-1,4-dione, 2,5-Cyclohexadiene-1,4-dione, 2-methoxy-5-[(1S)-1-phenyl-2-propen-1-yl]-, (S)-2-Methoxy-5-(1-phenylallyl)cyclohexa-2,5-diene-1,4-dione, S-4-methoxydalbergione, CHEMBL255297, DTXSID001154141, HY-N9583, AKOS040762947, DA-59669, CS-0201480, 2-Methoxy-5-[(1S)-1-phenyl-2-propen-1-yl]-2,5-cyclohexadiene-1,4-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C(CC2CCCCC2)C1 |
| Np Classifier Class | Open-chained neoflavonoids |
| Deep Smiles | COC=CC=O)C=CC6=O)))[C@H]cccccc6))))))C=C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Neoflavonoids |
| Scaffold Graph Node Level | OC1CCC(O)C(CC2CCCCC2)C1 |
| Classyfire Subclass | Dalbergiones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 451.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | 2-methoxy-5-[(1S)-1-phenylprop-2-enyl]cyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O3 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)C(Cc2ccccc2)=C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RGSUZUQISVAJJF-LBPRGKRZSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.125 |
| Logs | -4.137 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.528 |
| Synonyms | (s)-4- methoxydalbergione, (s)-4-methoxydalbergione, dalbergenone |
| Esol Class | Soluble |
| Functional Groups | C=CC, COC1=CC(=O)C(C)=CC1=O |
| Compound Name | (S)-4-Methoxydalbergione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 254.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 254.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.118751210526315 |
| Inchi | InChI=1S/C16H14O3/c1-3-12(11-7-5-4-6-8-11)13-9-15(18)16(19-2)10-14(13)17/h3-10,12H,1H2,2H3/t12-/m0/s1 |
| Smiles | COC1=CC(=O)C(=CC1=O)[C@@H](C=C)C2=CC=CC=C2 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Latifolia (Plant) Rel Props:Reference:ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Odorifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dalbergia Sissoides (Plant) Rel Props:Reference:ISBN:9788185042145 - 4. Outgoing r'ship
FOUND_INto/from Dalbergia Sissoo (Plant) Rel Props:Reference:ISBN:9788172363178 - 5. Outgoing r'ship
FOUND_INto/from Pueraria Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all