Sigmoidin B 3'-methyl ether
PubChem CID: 3082688
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| Compound Synonyms | SBMET, Sigmoidin B 3'-methyl ether, 114340-00-0, (2S)-5,7-dihydroxy-2-[3-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one, 2,3-Dihydro-5,7-dihydroxy-2-(4-hydroxy-5-methoxy-3-(3-methyl-2-butenyl)phenyl)-4H-1-benzopyran-4-one, DTXSID70150708, (S)-2,3-Dihydro-5,7-dihydroxy-2-(4-hydroxy-3-methoxy-5-(3-methyl-2-butenyl)phenyl)-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-hydroxy-3-methoxy-5-(3-methyl-2-butenyl)phenyl)-, (S)-, (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl)-2,3-dihydrochromen-4-one, DTXCID7073199 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 557.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-5,7-dihydroxy-2-[3-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C21H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UYGBXGAZUCKDDV-SFHVURJKSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.065 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.514 |
| Compound Name | Sigmoidin B 3'-methyl ether |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.055275088888889 |
| Inchi | InChI=1S/C21H22O6/c1-11(2)4-5-12-6-13(7-17(25)21(12)26-3)18-10-16(24)20-15(23)8-14(22)9-19(20)27-18/h4,6-9,18,22-23,25H,5,10H2,1-3H3/t18-/m0/s1 |
| Smiles | CC(=CCC1=C(C(=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Berteroana (Plant) Rel Props:Source_db:cmaup_ingredients