gancaonol B
PubChem CID: 162368370
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| Compound Synonyms | Gancaonol B, 7HUT4ZWQ22, UNII-7HUT4ZWQ22, 2H,6H-Benzofuro(3,2-C)pyrano(2,3-H)(1)benzopyran-6-one, 7-hydroxy-9-methoxy-2,2-dimethyl-, 7-Hydroxy-9-methoxy-2,2-dimethyl-2H,6H-benzofuro(3,2-C)pyrano(2,3-H)(1)benzopyran-6-one, 499121-42-5 |
|---|---|
| Topological Polar Surface Area | 78.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 645.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-hydroxy-6-methoxy-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14(19),15,20-octaen-11-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C21H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YWQIWBOEOZYLKJ-UHFFFAOYSA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -4.551 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.868 |
| Compound Name | gancaonol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.3276145259259255 |
| Inchi | InChI=1S/C21H16O6/c1-21(2)7-6-11-14(27-21)5-4-12-18(11)26-20(23)17-16-13(22)8-10(24-3)9-15(16)25-19(12)17/h4-9,22H,1-3H3 |
| Smiles | CC1(C=CC2=C(O1)C=CC3=C2OC(=O)C4=C3OC5=CC(=CC(=C54)O)OC)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients