Sophoronol A
PubChem CID: 44233679
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| Compound Synonyms | sophoronol A, CHEMBL563182, (3S)-3,5,7-trihydroxy-3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2H-chromen-4-one, 1173250-93-5 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 632.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-3,5,7-trihydroxy-3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2H-chromen-4-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Is Pains | False |
| Molecular Formula | C20H18O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NDCXIIAUSGBKRL-HXUWFJFHSA-N |
| Fcsp3 | 0.25 |
| Rotatable Bond Count | 1.0 |
| Compound Name | Sophoronol A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 370.105 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 370.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.11270228888889 |
| Inchi | InChI=1S/C20H18O7/c1-19(2)6-5-11-14(27-19)4-3-12(17(11)23)20(25)9-26-15-8-10(21)7-13(22)16(15)18(20)24/h3-8,21-23,25H,9H2,1-2H3/t20-/m1/s1 |
| Smiles | CC1(C=CC2=C(O1)C=CC(=C2O)[C@@]3(COC4=CC(=CC(=C4C3=O)O)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Mollis (Plant) Rel Props:Source_db:cmaup_ingredients