schisantherin F
PubChem CID: 44567510
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| Compound Synonyms | schisantherin F, CHEMBL465865 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 741.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(9R,10R,11S)-11,14-dihydroxy-4,5,15,16-tetramethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C27H34O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KFTCQKGLZKQBNY-SEIIMYQLSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -4.687 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.831 |
| Compound Name | schisantherin F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 486.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.672392485714287 |
| Inchi | InChI=1S/C27H34O8/c1-9-13(2)27(30)35-26-20-16(11-19(31-5)24(26)33-7)10-14(3)15(4)22(29)17-12-18(28)23(32-6)25(34-8)21(17)20/h9,11-12,14-15,22,28-29H,10H2,1-8H3/b13-9-/t14-,15-,22+/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)OC1=C2C(=CC(=C1OC)OC)C[C@H]([C@H]([C@@H](C3=CC(=C(C(=C32)OC)OC)O)O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients