(4S,5S,7E,10R,11R)-5,8-dihydroxy-7-methyl-4,10-bis(prop-1-en-2-yl)-12-oxabicyclo[9.2.1]tetradeca-1(14),7-diene-6,9,13-trione
PubChem CID: 12000325
Connections displayed (default: 10).
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 754.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4S,5S,7E,10R,11R)-5,8-dihydroxy-7-methyl-4,10-bis(prop-1-en-2-yl)-12-oxabicyclo[9.2.1]tetradeca-1(14),7-diene-6,9,13-trione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Is Pains | False |
| Molecular Formula | C20H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TYUXEIYWRBFXFZ-RTRCTDTCSA-N |
| Fcsp3 | 0.45 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (4S,5S,7E,10R,11R)-5,8-dihydroxy-7-methyl-4,10-bis(prop-1-en-2-yl)-12-oxabicyclo[9.2.1]tetradeca-1(14),7-diene-6,9,13-trione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.157 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 360.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.8451172000000002 |
| Inchi | InChI=1S/C20H24O6/c1-9(2)13-7-6-12-8-14(26-20(12)25)15(10(3)4)19(24)17(22)11(5)16(21)18(13)23/h8,13-15,18,22-23H,1,3,6-7H2,2,4-5H3/b17-11+/t13-,14+,15+,18-/m0/s1 |
| Smiles | C/C/1=C(/C(=O)[C@@H]([C@H]2C=C(CC[C@H]([C@@H](C1=O)O)C(=C)C)C(=O)O2)C(=C)C)\O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Berberis Poiretii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cratoxylum Cochinchinense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gentiana Triflora (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Juniperus Sabina (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Trachelospermum Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients