Glycyrrhizol B
PubChem CID: 11609971
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| Compound Synonyms | GLYCYRRHIZOL B, Loloz component glycyrrhizol B, IL5BW81693, 877373-01-8, UNII-IL5BW81693, CHEBI:65977, Glycyrrhizol B component of loloz, 3H,7H-Pyrano(2',3':6,7)benzofuro(3,2-C)(1)benzopyran-10-ol, 12-methoxy-3,3-dimethyl-, 12-methoxy-3,3-dimethyl-3H,7H-furo[3,2-c:5,4-f']dichromen-10-ol, 7-hydroxy-5-methoxy-2'',2''-dimethyl-2H-pyrano[3',4',5'',6'']-pterocarpene, 9-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),5(10),6,8,14(19),15,20-octaen-7-ol, 12-methoxy-3,3-dimethyl-3H,7H-furo(3,2-c:5,4-f')dichromen-10-ol, 7-Hydroxy-5-methoxy-2'',2''-dimethyl-2H-pyrano(3',4',5'',6'')-pterocarpene, 9-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo(11.8.0.02,11.05,10.014,19)henicosa-1(13),2(11),5(10),6,8,14(19),15,20-octaen-7-ol, CHEMBL495062, SCHEMBL15248982, DTXSID401317458, Q27134477 |
|---|---|
| Topological Polar Surface Area | 61.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 575.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),5(10),6,8,14(19),15,20-octaen-7-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C21H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BKLGAGSBCOUJGV-UHFFFAOYSA-N |
| Fcsp3 | 0.238095238095238 |
| Logs | -5.074 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.236 |
| Compound Name | Glycyrrhizol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 350.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.937317076923078 |
| Inchi | InChI=1S/C21H18O5/c1-21(2)7-6-13-15(26-21)5-4-12-14-10-24-17-9-11(22)8-16(23-3)18(17)20(14)25-19(12)13/h4-9,22H,10H2,1-3H3 |
| Smiles | CC1(C=CC2=C(O1)C=CC3=C2OC4=C3COC5=C4C(=CC(=C5)O)OC)C |
| Nring | 5.0 |
| 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