Arisanschinin H
PubChem CID: 46883431
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Arisanschinin H, CHEMBL1081696, 1181216-80-7 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 800.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (Z)-1-[(9S,10S,11S)-3,10-dihydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl]-2-methylbut-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C27H32O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KBYDHOPBQPIANF-OQJDONTRSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -4.864 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.319 |
| Compound Name | Arisanschinin H |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 484.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 484.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.741493285714287 |
| Inchi | InChI=1S/C27H32O8/c1-8-13(2)22(28)21-16-11-18-25(35-12-34-18)26(33-7)20(16)19-15(9-14(3)27(21,4)30)10-17(31-5)24(32-6)23(19)29/h8,10-11,14,21,29-30H,9,12H2,1-7H3/b13-8-/t14-,21+,27-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)[C@H]1C2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@@H]([C@]1(C)O)C)OC)OC)O)OC)OCO3 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Arisanensis (Plant) Rel Props:Source_db:cmaup_ingredients