Erylatissin C
PubChem CID: 11382659
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| Compound Synonyms | Erylatissin C, CHEBI:65865, (-)-7,3'-dihydroxy-4'-methoxy-5'-(gamma,gamma-dimethylallyl)flavanone, (2S)-7-hydroxy-2-[3-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-2,3-dihydro-4H-chromen-4-one, (2S)-7-hydroxy-2-[3-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one, (2S)-7-hydroxy-2-(3-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl)-2,3-dihydro-4H-chromen-4-one, (2S)-7-hydroxy-2-(3-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl)-2,3-dihydrochromen-4-one, Q27134357, (-)-7,3'-Dihydroxy-4'-methoxy-5'-(g,g-dimethylallyl)flavanone, (-)-7,3'-Dihydroxy-4'-methoxy-5'-(I3,I3-dimethylallyl)flavanone, 7,3'-dihydroxy-4'-methoxy-5'-(gamma,gamma-dimethylallyl)flavanone, 847976-83-4 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 526.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-7-hydroxy-2-[3-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Is Pains | False |
| Molecular Formula | C21H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NGSGHHXJBXTNFJ-IBGZPJMESA-N |
| Fcsp3 | 0.2857142857142857 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Erylatissin C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.147 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 354.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.754530861538462 |
| Inchi | InChI=1S/C21H22O5/c1-12(2)4-5-13-8-14(9-18(24)21(13)25-3)19-11-17(23)16-7-6-15(22)10-20(16)26-19/h4,6-10,19,22,24H,5,11H2,1-3H3/t19-/m0/s1 |
| Smiles | CC(=CCC1=C(C(=CC(=C1)[C@@H]2CC(=O)C3=C(O2)C=C(C=C3)O)O)OC)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Latissima (Plant) Rel Props:Source_db:cmaup_ingredients