(R)-4-Methoxydalbergione
PubChem CID: 442809
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| Compound Synonyms | (R)-4-Methoxydalbergione, 4646-86-0, (R)-4''-methoxydalbergione, 2-methoxy-5-[(1R)-1-phenylprop-2-enyl]cyclohexa-2,5-diene-1,4-dione, CHEBI:66703, SCHEMBL716867, (R)-4' '-methoxydalbergione, CHEMBL466581, DTXSID10331958, HY-N9746, LMPK12100072, AKOS040762945, DA-69188, CS-0203739, Q27135324, (R)-2-Methoxy-5-(1-phenylallyl)cyclohexa-2,5-diene-1,4-dione, 2-methoxy-5-[(1R)-1-phenylprop-2-en-1-yl]cyclohexa-2,5-diene-1,4-dione |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 451.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-methoxy-5-[(1R)-1-phenylprop-2-enyl]cyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C16H14O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RGSUZUQISVAJJF-GFCCVEGCSA-N |
| Fcsp3 | 0.125 |
| Logs | -4.137 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.528 |
| Compound Name | (R)-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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| 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-/m1/s1 |
| Smiles | COC1=CC(=O)C(=CC1=O)[C@H](C=C)C2=CC=CC=C2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arnica Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Clerodendrum Indicum (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dalbergia Louvelii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Dalbergia Odorifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Kaempferia Galanga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Plumbago Auriculata (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Rubus Rigidus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all