(2R,5S,7R,14R,15S)-9,12,14,18-tetrahydroxy-2,7,15-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-1(11),8,12,17-tetraen-10-one
PubChem CID: 52949735
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| Compound Synonyms | CHEMBL1287850 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 717.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,5S,7R,14R,15S)-9,12,14,18-tetrahydroxy-2,7,15-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-1(11),8,12,17-tetraen-10-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C20H22O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QPWSRTWYKXMXRY-PHWXQYABSA-N |
| Fcsp3 | 0.55 |
| Logs | -3.566 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.001 |
| Compound Name | (2R,5S,7R,14R,15S)-9,12,14,18-tetrahydroxy-2,7,15-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-1(11),8,12,17-tetraen-10-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.229887230769231 |
| Inchi | InChI=1S/C20H22O6/c1-7-12(21)10-13(22)9-11(15(24)17(10)26-7)19(2)5-4-8-6-20(8,3)18(19)16(25)14(9)23/h7-8,12,21-22,24-25H,4-6H2,1-3H3/t7-,8-,12-,19+,20+/m0/s1 |
| Smiles | C[C@H]1[C@@H](C2=C(C3=C(C(=C2O1)O)[C@]4(CC[C@H]5C[C@]5(C4=C(C3=O)O)C)C)O)O |
| 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