Teuvincenone D
PubChem CID: 14467641
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| Compound Synonyms | Teuvincenone D, (2S,5S,7R,8S,15S)-12,18-dihydroxy-2,7,15-trimethyl-16-oxapentacyclo(9.7.0.02,8.05,7.013,17)octadeca-1(11),12,17-trien-10-one, (2S,5S,7R,8S,15S)-12,18-dihydroxy-2,7,15-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-1(11),12,17-trien-10-one, CHEMBL1287907 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 590.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,5S,7R,8S,15S)-12,18-dihydroxy-2,7,15-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-1(11),12,17-trien-10-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C20H24O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GPIGVCZXQKXKDE-UENNIIOHSA-N |
| Fcsp3 | 0.65 |
| Logs | -3.876 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.673 |
| Compound Name | Teuvincenone D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.9717296 |
| Inchi | InChI=1S/C20H24O4/c1-9-6-11-16(22)14-12(21)7-13-19(2,5-4-10-8-20(10,13)3)15(14)17(23)18(11)24-9/h9-10,13,22-23H,4-8H2,1-3H3/t9-,10-,13+,19-,20+/m0/s1 |
| Smiles | C[C@H]1CC2=C(C3=C(C(=C2O1)O)[C@]4(CC[C@H]5C[C@]5([C@@H]4CC3=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