(2R,5S,7R)-9,12,18-trihydroxy-15-(hydroxymethyl)-2,7-dimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-1(11),8,12,14,17-pentaen-10-one
PubChem CID: 52946192
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| Compound Synonyms | CHEMBL1288293 |
|---|---|
| Topological Polar Surface Area | 111.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 702.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,5S,7R)-9,12,18-trihydroxy-15-(hydroxymethyl)-2,7-dimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-1(11),8,12,14,17-pentaen-10-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C20H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DCWHKOHERGJPMN-YZQYHBQDSA-N |
| Fcsp3 | 0.45 |
| Logs | -3.97 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.301 |
| Compound Name | (2R,5S,7R)-9,12,18-trihydroxy-15-(hydroxymethyl)-2,7-dimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-1(11),8,12,14,17-pentaen-10-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3753726461538465 |
| Inchi | InChI=1S/C20H20O6/c1-19-4-3-8-6-20(8,2)18(19)16(25)14(23)11-12(19)15(24)17-10(13(11)22)5-9(7-21)26-17/h5,8,21-22,24-25H,3-4,6-7H2,1-2H3/t8-,19+,20+/m0/s1 |
| Smiles | C[C@]12CC[C@H]3C[C@]3(C1=C(C(=O)C4=C2C(=C5C(=C4O)C=C(O5)CO)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Teucrium Polium (Plant) Rel Props:Source_db:cmaup_ingredients