6-Hydroxy-20-methoxy-15,15,16-trimethyl-3,12,17-trioxapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(20),2(10),4(9),5,7,13,18-heptaen-11-one
PubChem CID: 127043006
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| Compound Synonyms | CHEMBL3809170 |
|---|---|
| Topological Polar Surface Area | 78.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-hydroxy-20-methoxy-15,15,16-trimethyl-3,12,17-trioxapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(20),2(10),4(9),5,7,13,18-heptaen-11-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C21H18O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VSWNGFUSZCRGPP-UHFFFAOYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -6.078 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.688 |
| Compound Name | 6-Hydroxy-20-methoxy-15,15,16-trimethyl-3,12,17-trioxapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(20),2(10),4(9),5,7,13,18-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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.579513725925927 |
| Inchi | InChI=1S/C21H18O6/c1-9-21(2,3)17-14(25-9)8-13(24-4)16-18-15(20(23)27-19(16)17)11-6-5-10(22)7-12(11)26-18/h5-9,22H,1-4H3 |
| Smiles | CC1C(C2=C3C(=C(C=C2O1)OC)C4=C(C5=C(O4)C=C(C=C5)O)C(=O)O3)(C)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