(2S,9R,13R,14S,15S,17S)-13,15,16-trihydroxy-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione
PubChem CID: 5320158
Connections displayed (default: 10).
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 762.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S,9R,13R,14S,15S,17S)-13,15,16-trihydroxy-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Is Pains | False |
| Molecular Formula | C21H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JTUXCVKEZIPSKW-LPOJRDOHSA-N |
| Fcsp3 | 0.8095238095238095 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (2S,9R,13R,14S,15S,17S)-13,15,16-trihydroxy-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 394.199 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 394.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 394.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8118768000000007 |
| Inchi | InChI=1S/C21H30O7/c1-9-6-12(27-5)18(25)19(3)11(9)7-13-20(4)17(19)16(24)15(23)10(2)21(20,26)8-14(22)28-13/h6,9-11,13,15-17,23-24,26H,7-8H2,1-5H3/t9?,10-,11?,13+,15-,16?,17?,19-,20+,21+/m0/s1 |
| Smiles | C[C@H]1[C@@H](C(C2[C@@]3([C@]1(CC(=O)O[C@@H]3CC4[C@@]2(C(=O)C(=CC4C)OC)C)O)C)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Angulatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients