Agallochin O
PubChem CID: 12085703
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| Compound Synonyms | Agallochin O, Methyl 3-[(1S,4R,5R,6S,9R)-10-(hydroxymethyl)-5-methyl-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodec-10-enyl]propanoate |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 563.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl 3-[(1S,4R,5R,6S,9R)-10-(hydroxymethyl)-5-methyl-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodec-10-enyl]propanoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C21H32O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GIIJNOYZQLEMIA-UVRZSJBRSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -3.512 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.039 |
| Compound Name | Agallochin O |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 332.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3467008 |
| Inchi | InChI=1S/C21H32O3/c1-14(2)17-7-10-21-11-15(16(12-21)13-22)5-6-18(21)20(17,3)9-8-19(23)24-4/h12,15,17-18,22H,1,5-11,13H2,2-4H3/t15-,17-,18+,20-,21+/m1/s1 |
| Smiles | CC(=C)[C@H]1CC[C@@]23C[C@@H](CC[C@H]2[C@]1(C)CCC(=O)OC)C(=C3)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Excoecaria Agallocha (Plant) Rel Props:Source_db:cmaup_ingredients