Obovatin
PubChem CID: 13940733
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Obovatin, CHEBI:68376, (2S)-5-hydroxy-8,8-dimethyl-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one, 5-hydroxy-8,8-dimethyl-2-phenyl-2,3-dihydropyrano(2,3-h)chromen-4-one, 5-hydroxy-8,8-dimethyl-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one, (2S)-5-hydroxy-8,8-dimethyl-2-phenyl-2,3-dihydropyrano(2,3-h)chromen-4-one, CHEMBL1689204, Q27136873, 69640-77-3 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-5-hydroxy-8,8-dimethyl-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C20H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VYVZELWVPQMZDE-INIZCTEOSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.898 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.196 |
| Compound Name | Obovatin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 322.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 322.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.675232 |
| Inchi | InChI=1S/C20H18O4/c1-20(2)9-8-13-17(24-20)11-15(22)18-14(21)10-16(23-19(13)18)12-6-4-3-5-7-12/h3-9,11,16,22H,10H2,1-2H3/t16-/m0/s1 |
| Smiles | CC1(C=CC2=C(O1)C=C(C3=C2O[C@@H](CC3=O)C4=CC=CC=C4)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Blighia Sapida (Plant) Rel Props:Source_db:cmaup_ingredients