(2R,5S,7R)-9,12,18-trihydroxy-2,7,15-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-1(11),8,12,14,17-pentaen-10-one
PubChem CID: 50899163
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL1288266 |
|---|---|
| Topological Polar Surface Area | 90.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 686.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,5S,7R)-9,12,18-trihydroxy-2,7,15-trimethyl-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 | 4.6 |
| Molecular Formula | C20H20O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MVSHREZIIDDWGS-RNFJLKLCSA-N |
| Fcsp3 | 0.45 |
| Logs | -4.328 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.784 |
| Compound Name | (2R,5S,7R)-9,12,18-trihydroxy-2,7,15-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-1(11),8,12,14,17-pentaen-10-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 340.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 340.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.139925000000001 |
| Inchi | InChI=1S/C20H20O5/c1-8-6-10-13(21)11-12(15(23)17(10)25-8)19(2)5-4-9-7-20(9,3)18(19)16(24)14(11)22/h6,9,21,23-24H,4-5,7H2,1-3H3/t9-,19+,20+/m0/s1 |
| Smiles | CC1=CC2=C(C3=C(C(=C2O1)O)[C@]4(CC[C@H]5C[C@]5(C4=C(C3=O)O)C)C)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