6-Hydroxy-15-methoxy-19,19-dimethyl-3,12,20-trioxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4(9),5,7,13,15-heptaen-11-one
PubChem CID: 5318570
Connections displayed (default: 10).
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| Compound Synonyms | LMPK12090045 |
|---|---|
| Topological Polar Surface Area | 78.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 605.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-hydroxy-15-methoxy-19,19-dimethyl-3,12,20-trioxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4(9),5,7,13,15-heptaen-11-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C21H18O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OJFZQSUOBVJAIP-UHFFFAOYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -2.494 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.528 |
| Compound Name | 6-Hydroxy-15-methoxy-19,19-dimethyl-3,12,20-trioxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4(9),5,7,13,15-heptaen-11-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 366.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 366.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.3716137259259265 |
| Inchi | InChI=1S/C21H18O6/c1-21(2)7-6-12-13(24-3)9-15-17(18(12)27-21)19-16(20(23)26-15)11-5-4-10(22)8-14(11)25-19/h4-5,8-9,22H,6-7H2,1-3H3 |
| Smiles | CC1(CCC2=C(C=C3C(=C2O1)C4=C(C5=C(O4)C=C(C=C5)O)C(=O)O3)OC)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Aspera (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients