Sophoronol B
PubChem CID: 44233683
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| Compound Synonyms | sophoronol B, CHEMBL552109, 1173250-95-7 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 667.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-3,5,7-trihydroxy-3-[2-(hydroxymethyl)-5-methoxy-2-methylchromen-6-yl]-2H-chromen-4-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Is Pains | False |
| Molecular Formula | C21H20O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XVFVOIOTKHNXRQ-BPGUCPLFSA-N |
| Fcsp3 | 0.2857142857142857 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Sophoronol B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 400.116 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 400.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 400.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6842814965517245 |
| Inchi | InChI=1S/C21H20O8/c1-20(9-22)6-5-12-15(29-20)4-3-13(18(12)27-2)21(26)10-28-16-8-11(23)7-14(24)17(16)19(21)25/h3-8,22-24,26H,9-10H2,1-2H3/t20?,21-/m1/s1 |
| Smiles | CC1(C=CC2=C(O1)C=CC(=C2OC)[C@@]3(COC4=CC(=CC(=C4C3=O)O)O)O)CO |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Mollis (Plant) Rel Props:Source_db:cmaup_ingredients