Sativanone
PubChem CID: 13886678
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| Compound Synonyms | Sativanone, 70561-31-8, 7-Hydroxy-2',4'-dimethoxyisoflavanone, 3-(2,4-dimethoxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one, CHEBI:174867, LMPK12050464, FS-8460 |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Description | Isolated from Medicago sativa (alfalfa) leaves innoculated with the fungus Helminthosporium cabonum. Sativanone is found in alfalfa and pulses. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 399.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(2,4-dimethoxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Xlogp | 2.7 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | O-methylated isoflavonoids |
| Molecular Formula | C17H16O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JOVYBWHPTQRVNZ-UHFFFAOYSA-N |
| Fcsp3 | 0.2352941176470588 |
| Logs | -4.13 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.821 |
| Synonyms | 7-Hydroxy-2',4'-dimethoxyisoflavanone, Sativanone |
| Substituent Name | 2p-methoxyisoflavonoid-skeleton, Hydroxyisoflavonoid, Isoflavanone, Isoflavanol, Isoflavan, Chromone, M-dimethoxybenzene, Dimethoxybenzene, 1-benzopyran, Benzopyran, Chromane, Methoxybenzene, Aryl alkyl ketone, Aryl ketone, Phenol ether, Anisole, Alkyl aryl ether, Benzenoid, Monocyclic benzene moiety, Ketone, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic heteropolycyclic compound |
| Compound Name | Sativanone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 300.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -3.583358363636364 |
| Inchi | InChI=1S/C17H16O5/c1-20-11-4-6-12(15(8-11)21-2)14-9-22-16-7-10(18)3-5-13(16)17(14)19/h3-8,14,18H,9H2,1-2H3 |
| Smiles | COC1=CC(=C(C=C1)C2COC3=C(C2=O)C=CC(=C3)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | 4'-O-methylated isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Odorifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dioscorea Collettii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Medicago Sativa (Plant) Rel Props:Source_db:fooddb_chem_all