Agallochin F
PubChem CID: 636872
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| Compound Synonyms | Agallochin F, ent-3beta,20-Epoxy-3alpha,6alpha-dihydroxykaur-16-ene, (3alpha,5beta,6beta,8alpha,9beta,10alpha)-3,20-epoxykaur-16-ene-3,6-diol, 9H-furo[3,2-b][1]benzopyran-9-one, 2,3,3a,9a-tetrahydro-8,9a-dihydroxy-6-methoxy-3a-(4-methoxyphenyl)-2-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]-, (2S,3aR,9aR)-, (1R,2R,5R,8S,10R,11S,13R)-12,12-dimethyl-6-methylidene-14-oxapentacyclo(11.2.2.15,8.01,11.02,8)octadecane-10,13-diol, (1R,2R,5R,8S,10R,11S,13R)-12,12-dimethyl-6-methylidene-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecane-10,13-diol, 9H-furo(3,2-b)(1)benzopyran-9-one, 2,3,3a,9a-tetrahydro-8,9a-dihydroxy-6-methoxy-3a-(4-methoxyphenyl)-2-((E)-2-(2,4,5-trimethoxyphenyl)ethenyl)-, (2S,3aR,9aR)-, 413615-42-6 |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 583.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2R,5R,8S,10R,11S,13R)-12,12-dimethyl-6-methylidene-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecane-10,13-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C20H30O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IZKLRFJACWWWBZ-WLRKVJHYSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.36 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.838 |
| Compound Name | Agallochin F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7296334 |
| Inchi | InChI=1S/C20H30O3/c1-12-8-18-9-13(12)4-5-15(18)19-6-7-20(22,23-11-19)17(2,3)16(19)14(21)10-18/h13-16,21-22H,1,4-11H2,2-3H3/t13-,14-,15-,16-,18-,19-,20-/m1/s1 |
| Smiles | CC1([C@H]2[C@@H](C[C@@]34C[C@@H](CC[C@H]3[C@]25CC[C@]1(OC5)O)C(=C)C4)O)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