Agallochin M
PubChem CID: 641646
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Agallochin M, methyl 3-[(2R,4aS,5S,6R,7R,8aS)-2-ethenyl-7-hydroxy-6-(2-hydroxypropan-2-yl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-5-yl]propanoate, Methyl ent-13-epi-8,13-epoxy-4,6alpha-dihydroxy-3,4-secolabd-14-en-3-oate, 2H-1-benzopyran-5-propanoic acid, 2-ethenyloctahydro-7-hydroxy-6-(1-hydroxy-1-methylethyl)-2,5,8a-trimethyl-, methyl ester, (2R,4aS,5S,6R,7R,8aS)-, 3-[7-Hydroxy-6-(1-hydroxy-1-methyl-ethyl)-2,5,8a-trimethyl-2-vinyl-octahydro-chromen-5-yl]-propionic acid methyl ester, InChI=1/C21H36O5/c1-8-19(4)11-9-15-20(5,12-10-16(23)25-7)17(18(2,3)24)14(22)13-21(15,6)26-19/h8,14-15,17,22,24H,1,9-13H2,2-7H3/t14-,15+,17-,19+,20+,21+/m1/s, methyl rel-3-[(2R,4aS,5S,6R,7R,8aS)-7-hydroxy-6-(1-hydroxy-1-methylethyl)-2,5,8a-trimethyl-2-vinyloctahydro-2H-chromen-5-yl]propanoate |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 559.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl 3-[(2R,4aS,5S,6R,7R,8aS)-2-ethenyl-7-hydroxy-6-(2-hydroxypropan-2-yl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-5-yl]propanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C21H36O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RVQIZLRIVISTLI-QHMRTVNZSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -3.33 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.333 |
| Compound Name | Agallochin M |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 368.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6376868 |
| Inchi | InChI=1S/C21H36O5/c1-8-19(4)11-9-15-20(5,12-10-16(23)25-7)17(18(2,3)24)14(22)13-21(15,6)26-19/h8,14-15,17,22,24H,1,9-13H2,2-7H3/t14-,15+,17-,19+,20+,21+/m1/s1 |
| Smiles | C[C@@]1(CC[C@@H]2[C@@](O1)(C[C@H]([C@@H]([C@@]2(C)CCC(=O)OC)C(C)(C)O)O)C)C=C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Excoecaria Agallocha (Plant) Rel Props:Source_db:cmaup_ingredients