Batatasin I
PubChem CID: 442694
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Batatasin I, 51415-00-0, 2,5,7-trimethoxyphenanthren-3-ol, 3-Phenanthrenol, 2,5,7-trimethoxy-, 2,5,7-Trimethoxy-3-phenanthrenol, 26K4DP7BUA, 6-hydroxy-2,4,7-trimethoxyphenanthrene, Batatasin I, Batatasin I (12), UNII-26K4DP7BUA, CHEBI:2996, CHEMBL5286812, DTXSID00199403, BDBM246494, HY-N0940, AKOS028111423, 3-Hydroxy-2,5,7-trimethoxyphenanthrene, DB-226838, CS-0015471, G15883, Q27105919 |
|---|---|
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Description | Constituent of Dioscorea batatas (Chinese yam). Batatasin I is found in root vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 348.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,5,7-trimethoxyphenanthren-3-ol |
| Prediction Hob | 1.0 |
| Class | Phenanthrenes and derivatives |
| Xlogp | 4.0 |
| Superclass | Benzenoids |
| Subclass | Phenanthrols |
| Molecular Formula | C17H16O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KGYHMWVRKYFQQR-UHFFFAOYSA-N |
| Fcsp3 | 0.1764705882352941 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | 2,5,7-Trimethoxy-3-phenanthrenol, 2,5,7-Trimethoxyphenanthren-3-ol, 3-Hydroxy-2,5,7-trimethoxyphenanthrene, 3-Phenanthrenol, 2,5,7-trimethoxy-, 6-Hydroxy-2,4,7-trimethoxyphenanthrene, Batatasin I, Chikusetsu saponin iva |
| Compound Name | Batatasin I |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 284.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Esol | -4.405461533333334 |
| Inchi | InChI=1S/C17H16O4/c1-19-12-6-11-5-4-10-7-15(20-2)14(18)9-13(10)17(11)16(8-12)21-3/h4-9,18H,1-3H3 |
| Smiles | COC1=CC(=C2C(=C1)C=CC3=CC(=C(C=C32)O)OC)OC |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Phenanthrols |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Dumetorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dioscorea Opposita (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dioscorea Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all