Schisanlignone B
PubChem CID: 14827756
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| Compound Synonyms | Schisanlignone B, HY-N11947, CS-0890146, G89108, 135459-86-8 |
|---|---|
| Topological Polar Surface Area | 83.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 584.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (9R,10R)-5-hydroxy-3,4,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C23H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FLYXTLCSEZIBJX-VXGBXAGGSA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -4.902 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.009 |
| Compound Name | Schisanlignone B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 416.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 416.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.008914000000001 |
| Inchi | InChI=1S/C23H28O7/c1-11-8-13-9-16(26-3)21(28-5)22(29-6)17(13)18-14(19(25)12(11)2)10-15(24)20(27-4)23(18)30-7/h9-12,24H,8H2,1-7H3/t11-,12-/m1/s1 |
| Smiles | C[C@@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)[C@@H]1C)O)OC)OC)OC)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helenium Autumnale (Plant) Rel Props:Source_db:cmaup_ingredients